CAS No.: 905580-90-7 — (1S,2S,4R)-4-(4-((S)-2,3-dihydro-1H-inden-1-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentanol (Desulfonamide MLN 4924)

1. Primary Information

English name:	(1S,2S,4R)-4-(4-((S)-2,3-dihydro-1H-inden-1-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentanol
CAS No.:	905580-90-7
Molecular formula:	C₂₁H₂₄N₄O₂
Molecular weight:	364.4 g/mol
SMILES:	C1CC2=CC=CC=C2C1NC3=C4C=CN(C4=NC=N3)C5CC(C(C5)O)CO
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	98%	17440	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 51 55 0 1 0 0 0 0 0999 V2000 -6.6170 0.7246 -0.9231 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7547 -1.9698 0.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2429 0.0418 -0.1403 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 0.2136 -0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 2.2508 -0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 2.2270 -0.1416 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7041 0.4288 -0.1920 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5902 -0.9942 0.4592 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5350 -0.0355 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8331 -0.4616 -0.9534 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4223 -0.1385 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8353 -1.0744 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 0.9109 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7767 -1.2464 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 0.1626 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6769 0.8849 -0.0279 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0550 1.3378 1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 -1.2021 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -0.0800 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8297 0.1771 2.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 0.8751 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4409 -0.4735 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 -0.5891 -1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4795 -1.3887 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0572 2.8228 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2141 -1.5033 -1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8686 -1.9009 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 1.5248 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1502 -1.9974 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -0.5172 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0156 0.8386 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3325 -1.1933 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4151 0.5938 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9379 -1.0515 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3191 -0.0993 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5810 -1.4544 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 -2.0886 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6871 1.0511 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7026 1.7261 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 1.6491 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7280 2.2041 1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2516 -2.0642 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 -0.5198 2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5804 0.5443 2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -0.7968 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5348 -2.0112 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 -0.2901 -2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9807 -1.7046 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 3.9066 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5288 -1.9158 -2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6833 -2.6179 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 38 1 0 0 0 0 2 12 1 0 0 0 0 2 46 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 4 45 1 0 0 0 0 5 13 2 0 0 0 0 5 25 1 0 0 0 0 6 21 1 0 0 0 0 6 25 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 22 24 2 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)cyclopentan-1-ol

4.2 InChI

InChI=1S/C21H24N4O2/c26-11-14-9-15(10-19(14)27)25-8-7-17-20(22-12-23-21(17)25)24-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,26-27H,5-6,9-11H2,(H,22,23,24)/t14-,15+,18-,19-/m0/s1

4.3 InChIKey

XXPPXBPNHSWHBK-QXGSTGNESA-N

4.4 Canonical SMILES

C1CC2=CC=CC=C2C1NC3=C4C=CN(C4=NC=N3)C5CC(C(C5)O)CO

4.5 Isomeric SMILES

C1CC2=CC=CC=C2[C@H]1NC3=C4C=CN(C4=NC=N3)[C@@H]5C[C@H]([C@H](C5)O)CO

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)