[4-[[6-(1-benzylpyrazol-4-yl)-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone

C32H37N9O — CID 66560844

About [4-[[6-(1-benzylpyrazol-4-yl)-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone

[4-[[6-(1-benzylpyrazol-4-yl)-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 66560844) has the molecular formula C32H37N9O and a molecular weight of 563.71 g/mol. Its IUPAC name is [4-[[6-(1-benzylpyrazol-4-yl)-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[6-(1-benzylpyrazol-4-yl)-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 66560844
• Molecular Formula: C32H37N9O
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.31
• IUPAC Name: [4-[[6-(1-benzylpyrazol-4-yl)-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5cnn(Cc6ccccc6)c5)n(C5CCCC5)c4n3)cn2C)CC1
• InChI: InChI=1S/C32H37N9O/c1-37-12-14-39(15-13-37)31(42)29-17-26(22-38(29)2)35-32-33-18-24-16-28(41(30(24)36-32)27-10-6-7-11-27)25-19-34-40(21-25)20-23-8-4-3-5-9-23/h3-5,8-9,16-19,21-22,27H,6-7,10-15,20H2,1-2H3,(H,33,35,36)
• InChIKey: ZNZJOKVVRNTGRH-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 89.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [4-[[6-(1-benzylpyrazol-4-yl)-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 66560844) is [4-[[6-(1-benzylpyrazol-4-yl)-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone.

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

The canonical SMILES for [4-[[6-(1-benzylpyrazol-4-yl)-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5cnn(Cc6ccccc6)c5)n(C5CCCC5)c4n3)cn2C)CC1.

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

The InChIKey is ZNZJOKVVRNTGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N9O/c1-37-12-14-39(15-13-37)31(42)29-17-26(22-38(29)2)35-32-33-18-24-16-28(41(30(24)36-32)27-10-6-7-11-27)25-19-34-40(21-25)20-23-8-4-3-5-9-23/h3-5,8-9,16-19,21-22,27H,6-7,10-15,20H2,1-2H3,(H,33,35,36).

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

[4-[[6-(1-benzylpyrazol-4-yl)-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 563.71 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-(1-benzylpyrazol-4-yl)-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 66560844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).