CAS No.: 1082744-20-4 — 6-((3S,4S)-4-Methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one (PF-04447943)

1. Primary Information

English name:	6-((3S,4S)-4-Methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one
CAS No.:	1082744-20-4
Molecular formula:	C₂₀H₂₅N₇O₂
Molecular weight:	395.5 g/mol
SMILES:	CC1CN(CC1C2=NC3=C(C=NN3C4CCOCC4)C(=O)N2)CC5=NC=CC=N5
Structural class:
Other identifiers:	6-((3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one 6-(4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one PF-04447943

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	95%,PDE9选择性抑制剂	1016	-20℃	in stock	-
Kehua Intelligence	50mg	95%,PDE9选择性抑制剂	4680	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 54 58 0 1 0 0 0 0 0999 V2000 -1.2939 4.9627 -0.9021 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1174 -3.1230 1.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3442 -1.6269 -0.8513 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.5277 0.9837 0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 -2.8818 0.6531 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8734 -0.7711 0.0627 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8418 1.1747 0.3228 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 1.2060 -0.6168 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 -0.0228 1.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5218 -2.7742 0.1399 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7373 -3.2268 -1.3100 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7009 -1.8466 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 -2.8876 -1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 -2.0556 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 -4.6999 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7331 -1.2114 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6622 2.1641 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 -0.3101 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 2.7950 -1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 3.2402 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2625 -1.0062 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -2.4229 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 0.0769 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 4.0130 -1.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 4.4324 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 -0.0487 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 2.3415 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3967 1.1503 1.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1008 2.3748 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5431 -3.6293 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 -2.6406 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -0.9080 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3787 -2.3785 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 -3.6655 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 -2.7655 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0305 -5.3401 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6319 -4.9849 -2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6288 -4.9093 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1630 -1.0533 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 -1.9865 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 1.7445 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -3.8733 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1546 3.1092 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 2.0608 -2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 2.8243 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6187 3.5822 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2072 3.7277 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 4.5042 -2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 4.1567 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8105 5.2273 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3302 -0.1785 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4181 3.2543 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7382 1.0763 3.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 3.3005 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 22 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 14 1 0 0 0 0 5 22 1 0 0 0 0 5 42 1 0 0 0 0 6 14 2 0 0 0 0 6 18 1 0 0 0 0 7 26 2 0 0 0 0 8 23 2 0 0 0 0 8 27 1 0 0 0 0 9 23 1 0 0 0 0 9 28 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 23 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 19 24 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one

4.2 InChI

InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1

4.3 InChIKey

IWXUVYOOUMLUTQ-CZUORRHYSA-N

4.4 Canonical SMILES

CC1CN(CC1C2=NC3=C(C=NN3C4CCOCC4)C(=O)N2)CC5=NC=CC=N5

4.5 Isomeric SMILES

C[C@@H]1CN(C[C@H]1C2=NC3=C(C=NN3C4CCOCC4)C(=O)N2)CC5=NC=CC=N5

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)