7-cyclopentyl-2-[[5-[4-(4-ethynylbenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C32H34N8O2 — CID 171527817

About 7-cyclopentyl-2-[[5-[4-(4-ethynylbenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

7-cyclopentyl-2-[[5-[4-(4-ethynylbenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 171527817) has the molecular formula C32H34N8O2 and a molecular weight of 562.68 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[4-(4-ethynylbenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-cyclopentyl-2-[[5-[4-(4-ethynylbenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 171527817
• Molecular Formula: C32H34N8O2
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.28
• IUPAC Name: 7-cyclopentyl-2-[[5-[4-(4-ethynylbenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: C#Cc1ccc(C(=O)N2CCN(c3ccc(Nc4ncc5cc(C(=O)N(C)C)n(C6CCCC6)c5n4)nc3)CC2)cc1
• InChI: InChI=1S/C32H34N8O2/c1-4-22-9-11-23(12-10-22)30(41)39-17-15-38(16-18-39)26-13-14-28(33-21-26)35-32-34-20-24-19-27(31(42)37(2)3)40(29(24)36-32)25-7-5-6-8-25/h1,9-14,19-21,25H,5-8,15-18H2,2-3H3,(H,33,34,35,36)
• InChIKey: UUDNQWFQWHZHKI-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 99.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[[5-[4-(4-ethynylbenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 7-cyclopentyl-2-[[5-[4-(4-ethynylbenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 171527817) is 7-cyclopentyl-2-[[5-[4-(4-ethynylbenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-cyclopentyl-2-[[5-[4-(4-ethynylbenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 7-cyclopentyl-2-[[5-[4-(4-ethynylbenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is C#Cc1ccc(C(=O)N2CCN(c3ccc(Nc4ncc5cc(C(=O)N(C)C)n(C6CCCC6)c5n4)nc3)CC2)cc1.

What is the InChIKey of 7-cyclopentyl-2-[[5-[4-(4-ethynylbenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is UUDNQWFQWHZHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O2/c1-4-22-9-11-23(12-10-22)30(41)39-17-15-38(16-18-39)26-13-14-28(33-21-26)35-32-34-20-24-19-27(31(42)37(2)3)40(29(24)36-32)25-7-5-6-8-25/h1,9-14,19-21,25H,5-8,15-18H2,2-3H3,(H,33,34,35,36).

What are the key properties of 7-cyclopentyl-2-[[5-[4-(4-ethynylbenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

7-cyclopentyl-2-[[5-[4-(4-ethynylbenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 562.68 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-2-[[5-[4-(4-ethynylbenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 171527817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).