CAS No.: 1197160-78-3 — Gedatolisib (Gedatolisib (PF-05212384, PKI-587))

1. Primary Information

English name:	Gedatolisib
CAS No.:	1197160-78-3
Molecular formula:	C₃₂H₄₁N₉O₄
Molecular weight:	615.7 g/mol
SMILES:	CN(C)C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)C4=NC(=NC(=N4)N5CCOCC5)N6CCOCC6
Structural class:
Other identifiers:	1-(4-((4-(Dimethylamino)piperidin-1-yl)carbonyl)phenyl)-3-(4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl)urea gedatolisib PF-05212384 PKI 587 PKI-587

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	98%	640	-20℃	in stock	-
Kehua Intelligence	10mg	98%	1040	-20℃	in stock	-
Kehua Intelligence	25mg	98%	2080	-20℃	in stock	-
Kehua Intelligence	100mg	98%	6240	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 86 91 0 0 0 0 0 0 0999 V2000 1.7710 2.2363 8.4072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 4.9593 -8.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2787 -4.4057 -9.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 0.9587 1.4851 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 1.0028 8.7886 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 -1.7373 11.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4976 2.4211 -7.2419 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3315 -2.2047 -7.8441 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 0.1128 -7.5808 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -0.5768 2.7847 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 -1.3224 -5.7208 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 1.0557 -5.4117 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 -0.8699 0.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 -0.6119 10.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 0.3996 11.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 -1.1146 9.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 1.5352 10.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2074 0.0560 8.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 1.4435 8.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7519 -1.2640 13.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 -2.6824 11.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 0.9178 6.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 1.5810 5.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8025 -0.2436 6.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 2.5937 -8.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0372 3.4571 -6.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6445 -2.0294 -9.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 -3.3887 -7.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 1.0826 4.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 -0.7420 5.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 -0.0789 4.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 4.0208 -9.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 4.8377 -6.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 -3.3339 -9.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -4.6204 -8.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 1.1376 -6.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 -1.0866 -7.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 -0.2047 -4.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 -0.3751 -3.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 -0.0557 1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 0.5427 -2.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 -1.4571 -3.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 -0.7035 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 0.3786 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 -1.6213 -1.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 -0.0958 10.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 0.8658 12.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4887 -0.0992 11.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3972 -1.7074 9.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -1.7484 8.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 2.1230 10.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 2.2120 10.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 -0.3252 7.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 0.6060 8.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -0.7751 13.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6086 -0.5887 13.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 -2.1104 13.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 -2.1977 11.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7328 -3.4562 12.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4086 -3.2342 10.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 2.4865 5.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 -0.7683 7.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 1.9103 -9.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 2.3865 -8.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 3.3324 -6.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6269 3.3934 -5.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 -1.2498 -9.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 -1.7383 -9.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4976 -3.2266 -7.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -3.5807 -6.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 1.6526 3.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 -1.6481 4.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 4.2121 -9.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 4.1874 -10.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 5.6092 -6.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 5.0338 -6.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 -3.5807 -9.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 -3.2425 -10.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 -5.4816 -8.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0997 -4.8748 -7.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 -1.4266 2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 1.3904 -2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -2.1840 -3.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 -1.6819 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 1.1294 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 -2.4675 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 40 2 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 36 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 37 1 0 0 0 0 9 36 2 0 0 0 0 9 37 1 0 0 0 0 10 31 1 0 0 0 0 10 40 1 0 0 0 0 10 81 1 0 0 0 0 11 37 2 0 0 0 0 11 38 1 0 0 0 0 12 36 1 0 0 0 0 12 38 2 0 0 0 0 13 40 1 0 0 0 0 13 43 1 0 0 0 0 13 84 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 29 1 0 0 0 0 23 61 1 0 0 0 0 24 30 2 0 0 0 0 24 62 1 0 0 0 0 25 32 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 33 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 34 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 35 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 31 2 0 0 0 0 29 71 1 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 38 39 1 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 41 44 1 0 0 0 0 41 82 1 0 0 0 0 42 45 2 0 0 0 0 42 83 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 44 85 1 0 0 0 0 45 86 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea

4.2 InChI

InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)

4.3 InChIKey

DWZAEMINVBZMHQ-UHFFFAOYSA-N

4.4 Canonical SMILES

CN(C)C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)C4=NC(=NC(=N4)N5CCOCC5)N6CCOCC6

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)