(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;molecular hydrogen

C52H62N18O9P2 — CID 158002807

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);dihydroperoxyphosphane;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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen (PubChem CID 158002807) has the molecular formula C52H62N18O9P2 and a molecular weight of 1145.13 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);dihydroperoxyphosphane;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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen
• PubChem CID: 158002807
• Molecular Formula: C52H62N18O9P2
• Molecular Weight: 1145.13 g/mol
• Exact Mass: 1144.44
• 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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen
• SMILES: 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/C18H20N6O.2C17H18N6.HO4P.H3O4P.H2/c19-7-5-16(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;/h6,8-11,13,16,25H,1-5,12H2;2*6,8-12,15H,1-5H2,(H,19,20,21);1H;1-2,5H;1H/t16-;2*15-;;;/m111.../s1
• InChIKey: FDXXRIBVLQNXJY-NSVOWRPLSA-N
• XLogP: 10.04
• TPSA: 387.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1145.13
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

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 (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;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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen (CID 158002807) 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);dihydroperoxyphosphane;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);dihydroperoxyphosphane;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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen is 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 (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;molecular hydrogen?

The InChIKey is FDXXRIBVLQNXJY-NSVOWRPLSA-N. The full InChI is InChI=1S/C18H20N6O.2C17H18N6.HO4P.H3O4P.H2/c19-7-5-16(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;/h6,8-11,13,16,25H,1-5,12H2;2*6,8-12,15H,1-5H2,(H,19,20,21);1H;1-2,5H;1H/t16-;2*15-;;;/m111.../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);dihydroperoxyphosphane;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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen has a molecular weight of 1145.13 g/mol, XLogP of 10.04, 16 rotatable bonds, 6 hydrogen bond donors, and 25 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);dihydroperoxyphosphane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen is sourced from PubChem (CID 158002807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).