[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;(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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;methane;molecular hydrogen

C76H94N24O11P2 — CID 159945546

About [4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;(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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;methane;molecular hydrogen

[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;(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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;methane;molecular hydrogen (PubChem CID 159945546) has the molecular formula C76H94N24O11P2 and a molecular weight of 1581.69 g/mol. Its IUPAC name is [4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;(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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;methane;molecular hydrogen.

Molecular Properties

• Compound Name: [4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;(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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;methane;molecular hydrogen
• PubChem CID: 159945546
• Molecular Formula: C76H94N24O11P2
• Molecular Weight: 1581.69 g/mol
• Exact Mass: 1580.70
• IUPAC Name: [4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;(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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;methane;molecular hydrogen
• SMILES: C.CC(C)(C)C(=O)OCn1ccc2c(-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.OOPOO.[H][H]
• InChI: InChI=1S/C23H28N6O2.C18H20N6O.2C17H18N6.CH4.HO4P.H3O4P.H2/c1-23(2,3)22(30)31-15-28-11-9-18-20(25-14-26-21(18)28)17-12-27-29(13-17)19(8-10-24)16-6-4-5-7-16;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;;1-4-5(2)3;1-3-5-4-2;/h9,11-14,16,19H,4-8,15H2,1-3H3;6,8-11,13,16,25H,1-5,12H2;2*6,8-12,15H,1-5H2,(H,19,20,21);1H4;1H;1-2,5H;1H/t19-;16-;2*15-;;;;/m1111..../s1
• InChIKey: OBKZKLCIZILEMP-LRCNQFQNSA-N
• XLogP: 15.16
• TPSA: 486.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1581.69
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;(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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;methane;molecular hydrogen?

The IUPAC name of [4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;(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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;methane;molecular hydrogen (CID 159945546) is [4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;(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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;methane;molecular hydrogen.

What is the SMILES notation for [4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;(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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;methane;molecular hydrogen?

The canonical SMILES for [4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;(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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;methane;molecular hydrogen is C.CC(C)(C)C(=O)OCn1ccc2c(-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.OOPOO.[H][H].

What is the InChIKey of [4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;(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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;methane;molecular hydrogen?

The InChIKey is OBKZKLCIZILEMP-LRCNQFQNSA-N. The full InChI is InChI=1S/C23H28N6O2.C18H20N6O.2C17H18N6.CH4.HO4P.H3O4P.H2/c1-23(2,3)22(30)31-15-28-11-9-18-20(25-14-26-21(18)28)17-12-27-29(13-17)19(8-10-24)16-6-4-5-7-16;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;;1-4-5(2)3;1-3-5-4-2;/h9,11-14,16,19H,4-8,15H2,1-3H3;6,8-11,13,16,25H,1-5,12H2;2*6,8-12,15H,1-5H2,(H,19,20,21);1H4;1H;1-2,5H;1H/t19-;16-;2*15-;;;;/m1111..../s1.

What are the key properties of [4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;(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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;methane;molecular hydrogen?

[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;(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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;methane;molecular hydrogen has a molecular weight of 1581.69 g/mol, XLogP of 15.16, 22 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;(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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;methane;molecular hydrogen is sourced from PubChem (CID 159945546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).