(3R)-3-cyclopentyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile);(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen

C75H94N24O10P2Si — CID 159131136

About (3R)-3-cyclopentyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile);(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen

(3R)-3-cyclopentyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile);(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen (PubChem CID 159131136) has the molecular formula C75H94N24O10P2Si and a molecular weight of 1581.77 g/mol. Its IUPAC name is (3R)-3-cyclopentyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile);(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen.

Molecular Properties

• Compound Name: (3R)-3-cyclopentyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile);(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen
• PubChem CID: 159131136
• Molecular Formula: C75H94N24O10P2Si
• Molecular Weight: 1581.77 g/mol
• Exact Mass: 1580.68
• IUPAC Name: (3R)-3-cyclopentyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile);(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21.N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3CO)cn1.O=[P+]([O-])OO.O=[P+]([O-])OO.[H][H].[H][H]
• InChI: InChI=1S/C23H32N6OSi.C18H20N6O.2C17H18N6.2HO4P.2H2/c1-31(2,3)13-12-30-17-28-11-9-20-22(25-16-26-23(20)28)19-14-27-29(15-19)21(8-10-24)18-6-4-5-7-18;19-7-5-16(13-3-1-2-4-13)24-10-14(9-22-24)17-15-6-8-23(12-25)18(15)21-11-20-17;2*18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;2*1-4-5(2)3;;/h9,11,14-16,18,21H,4-8,12-13,17H2,1-3H3;6,8-11,13,16,25H,1-5,12H2;2*6,8-12,15H,1-5H2,(H,19,20,21);2*1H;2*1H/t21-;16-;2*15-;;;;/m1111..../s1
• InChIKey: KGXHVEHSOUTYIH-PAAFIVOISA-N
• XLogP: 14.55
• TPSA: 479.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1581.77
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclopentyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile);(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen?

The IUPAC name of (3R)-3-cyclopentyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile);(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen (CID 159131136) is (3R)-3-cyclopentyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile);(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen.

What is the SMILES notation for (3R)-3-cyclopentyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile);(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen?

The canonical SMILES for (3R)-3-cyclopentyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile);(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen is C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21.N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3CO)cn1.O=[P+]([O-])OO.O=[P+]([O-])OO.[H][H].[H][H].

What is the InChIKey of (3R)-3-cyclopentyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile);(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen?

The InChIKey is KGXHVEHSOUTYIH-PAAFIVOISA-N. The full InChI is InChI=1S/C23H32N6OSi.C18H20N6O.2C17H18N6.2HO4P.2H2/c1-31(2,3)13-12-30-17-28-11-9-20-22(25-16-26-23(20)28)19-14-27-29(15-19)21(8-10-24)18-6-4-5-7-18;19-7-5-16(13-3-1-2-4-13)24-10-14(9-22-24)17-15-6-8-23(12-25)18(15)21-11-20-17;2*18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;2*1-4-5(2)3;;/h9,11,14-16,18,21H,4-8,12-13,17H2,1-3H3;6,8-11,13,16,25H,1-5,12H2;2*6,8-12,15H,1-5H2,(H,19,20,21);2*1H;2*1H/t21-;16-;2*15-;;;;/m1111..../s1.

What are the key properties of (3R)-3-cyclopentyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile);(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen?

(3R)-3-cyclopentyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile);(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen has a molecular weight of 1581.77 g/mol, XLogP of 14.55, 24 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-cyclopentyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile);(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen is sourced from PubChem (CID 159131136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).