[4-[[7-cyclopentyl-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone

C27H35N9O — CID 70689941

About [4-[[7-cyclopentyl-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone

[4-[[7-cyclopentyl-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 70689941) has the molecular formula C27H35N9O and a molecular weight of 501.64 g/mol. Its IUPAC name is [4-[[7-cyclopentyl-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[7-cyclopentyl-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 70689941
• Molecular Formula: C27H35N9O
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.30
• IUPAC Name: [4-[[7-cyclopentyl-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: Cc1c(-c2cc3cnc(Nc4cc(C(=O)N5CCN(C)CC5)n(C)c4)nc3n2C2CCCC2)cnn1C
• InChI: InChI=1S/C27H35N9O/c1-18-22(16-29-34(18)4)23-13-19-15-28-27(31-25(19)36(23)21-7-5-6-8-21)30-20-14-24(33(3)17-20)26(37)35-11-9-32(2)10-12-35/h13-17,21H,5-12H2,1-4H3,(H,28,30,31)
• InChIKey: HCDXOVUMIOIELK-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 89.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[7-cyclopentyl-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [4-[[7-cyclopentyl-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 70689941) is [4-[[7-cyclopentyl-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[[7-cyclopentyl-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[[7-cyclopentyl-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is Cc1c(-c2cc3cnc(Nc4cc(C(=O)N5CCN(C)CC5)n(C)c4)nc3n2C2CCCC2)cnn1C.

What is the InChIKey of [4-[[7-cyclopentyl-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is HCDXOVUMIOIELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O/c1-18-22(16-29-34(18)4)23-13-19-15-28-27(31-25(19)36(23)21-7-5-6-8-21)30-20-14-24(33(3)17-20)26(37)35-11-9-32(2)10-12-35/h13-17,21H,5-12H2,1-4H3,(H,28,30,31).

What are the key properties of [4-[[7-cyclopentyl-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?

[4-[[7-cyclopentyl-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 501.64 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[7-cyclopentyl-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 70689941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).