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

C29H42N8O — CID 44819649

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

7-cyclopentyl-2-[[5-[4-(2-ethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 44819649) has the molecular formula C29H42N8O and a molecular weight of 518.71 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[4-(2-ethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-cyclopentyl-2-[[5-[4-(2-ethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 44819649
• Molecular Formula: C29H42N8O
• Molecular Weight: 518.71 g/mol
• Exact Mass: 518.35
• IUPAC Name: 7-cyclopentyl-2-[[5-[4-(2-ethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CCC(CC)CN1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1
• InChI: InChI=1S/C29H42N8O/c1-5-21(6-2)20-35-13-15-36(16-14-35)24-11-12-26(30-19-24)32-29-31-18-22-17-25(28(38)34(3)4)37(27(22)33-29)23-9-7-8-10-23/h11-12,17-19,21,23H,5-10,13-16,20H2,1-4H3,(H,30,31,32,33)
• InChIKey: CHNCYOYRTNZEQV-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 82.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.71
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-cyclopentyl-2-[[5-[4-(2-ethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 44819649) is 7-cyclopentyl-2-[[5-[4-(2-ethylbutyl)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-(2-ethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 7-cyclopentyl-2-[[5-[4-(2-ethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CCC(CC)CN1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1.

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

The InChIKey is CHNCYOYRTNZEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N8O/c1-5-21(6-2)20-35-13-15-36(16-14-35)24-11-12-26(30-19-24)32-29-31-18-22-17-25(28(38)34(3)4)37(27(22)33-29)23-9-7-8-10-23/h11-12,17-19,21,23H,5-10,13-16,20H2,1-4H3,(H,30,31,32,33).

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

7-cyclopentyl-2-[[5-[4-(2-ethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 518.71 g/mol, XLogP of 4.95, 9 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-(2-ethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 44819649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).