4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboxamide

C29H43N7O — CID 66904828

About 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboxamide

4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboxamide (PubChem CID 66904828) has the molecular formula C29H43N7O and a molecular weight of 505.71 g/mol. Its IUPAC name is 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboxamide
• PubChem CID: 66904828
• Molecular Formula: C29H43N7O
• Molecular Weight: 505.71 g/mol
• Exact Mass: 505.35
• IUPAC Name: 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboxamide
• SMILES: Cc1ccc(C)c(NC(=O)N2CCC(N3CCCC(Nc4nccc(N5CCCCCC5)n4)C3)CC2)c1
• InChI: InChI=1S/C29H43N7O/c1-22-9-10-23(2)26(20-22)32-29(37)35-18-12-25(13-19-35)36-17-7-8-24(21-36)31-28-30-14-11-27(33-28)34-15-5-3-4-6-16-34/h9-11,14,20,24-25H,3-8,12-13,15-19,21H2,1-2H3,(H,32,37)(H,30,31,33)
• InChIKey: NZGIRZPRMARQRU-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 76.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.71
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboxamide?

The IUPAC name of 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboxamide (CID 66904828) is 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboxamide.

What is the SMILES notation for 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboxamide?

The canonical SMILES for 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboxamide is Cc1ccc(C)c(NC(=O)N2CCC(N3CCCC(Nc4nccc(N5CCCCCC5)n4)C3)CC2)c1.

What is the InChIKey of 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboxamide?

The InChIKey is NZGIRZPRMARQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O/c1-22-9-10-23(2)26(20-22)32-29(37)35-18-12-25(13-19-35)36-17-7-8-24(21-36)31-28-30-14-11-27(33-28)34-15-5-3-4-6-16-34/h9-11,14,20,24-25H,3-8,12-13,15-19,21H2,1-2H3,(H,32,37)(H,30,31,33).

What are the key properties of 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboxamide?

4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboxamide has a molecular weight of 505.71 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 66904828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).