3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile;2-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-ol;3-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-one

C51H59N19O3 — CID 158703822

About 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile;2-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-ol;3-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-one

3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile;2-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-ol;3-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-one (PubChem CID 158703822) has the molecular formula C51H59N19O3 and a molecular weight of 986.16 g/mol. Its IUPAC name is 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile;2-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-ol;3-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-one.

Molecular Properties

• Compound Name: 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile;2-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-ol;3-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-one
• PubChem CID: 158703822
• Molecular Formula: C51H59N19O3
• Molecular Weight: 986.16 g/mol
• Exact Mass: 985.50
• IUPAC Name: 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile;2-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-ol;3-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-one
• SMILES: CCC(C1CCC(=O)C1)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.CCC(C1CCCC1O)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.N#CCC(C1CCCC1=O)n1cc(-c2ncnc3[nH]ccc23)c(N)n1
• InChI: InChI=1S/C17H17N7O.C17H20N6O.C17H22N6O/c18-6-4-13(10-2-1-3-14(10)25)24-8-12(16(19)23-24)15-11-5-7-20-17(11)22-9-21-15;1-2-14(10-3-4-11(24)7-10)23-8-13(16(18)22-23)15-12-5-6-19-17(12)21-9-20-15;1-2-13(10-4-3-5-14(10)24)23-8-12(16(18)22-23)15-11-6-7-19-17(11)21-9-20-15/h5,7-10,13H,1-4H2,(H2,19,23)(H,20,21,22);5-6,8-10,14H,2-4,7H2,1H3,(H2,18,22)(H,19,20,21);6-10,13-14,24H,2-5H2,1H3,(H2,18,22)(H,19,20,21)
• InChIKey: IHWIIKDKQMGRTG-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 334.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	986.16
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile;2-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-ol;3-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-one?

The IUPAC name of 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile;2-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-ol;3-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-one (CID 158703822) is 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile;2-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-ol;3-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-one.

What is the SMILES notation for 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile;2-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-ol;3-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-one?

The canonical SMILES for 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile;2-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-ol;3-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-one is CCC(C1CCC(=O)C1)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.CCC(C1CCCC1O)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.N#CCC(C1CCCC1=O)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.

What is the InChIKey of 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile;2-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-ol;3-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-one?

The InChIKey is IHWIIKDKQMGRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O.C17H20N6O.C17H22N6O/c18-6-4-13(10-2-1-3-14(10)25)24-8-12(16(19)23-24)15-11-5-7-20-17(11)22-9-21-15;1-2-14(10-3-4-11(24)7-10)23-8-13(16(18)22-23)15-12-5-6-19-17(12)21-9-20-15;1-2-13(10-4-3-5-14(10)24)23-8-12(16(18)22-23)15-11-6-7-19-17(11)21-9-20-15/h5,7-10,13H,1-4H2,(H2,19,23)(H,20,21,22);5-6,8-10,14H,2-4,7H2,1H3,(H2,18,22)(H,19,20,21);6-10,13-14,24H,2-5H2,1H3,(H2,18,22)(H,19,20,21).

What are the key properties of 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile;2-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-ol;3-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-one?

3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile;2-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-ol;3-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-one has a molecular weight of 986.16 g/mol, XLogP of 7.47, 12 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile;2-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-ol;3-[1-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]cyclopentan-1-one is sourced from PubChem (CID 158703822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).