4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide

C31H41N7O — CID 66903864

About 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide

4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide (PubChem CID 66903864) has the molecular formula C31H41N7O and a molecular weight of 527.72 g/mol. Its IUPAC name is 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide
• PubChem CID: 66903864
• Molecular Formula: C31H41N7O
• Molecular Weight: 527.72 g/mol
• Exact Mass: 527.34
• IUPAC Name: 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide
• SMILES: O=C(Nc1cccc2ccccc12)N1CCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
• InChI: InChI=1S/C31H41N7O/c39-31(34-28-13-7-10-24-9-3-4-12-27(24)28)37-21-15-26(16-22-37)38-20-8-11-25(23-38)33-30-32-17-14-29(35-30)36-18-5-1-2-6-19-36/h3-4,7,9-10,12-14,17,25-26H,1-2,5-6,8,11,15-16,18-23H2,(H,34,39)(H,32,33,35)
• InChIKey: AZANNQCXBWQMLP-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 76.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.72
LogP ≤ 5	5.58
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-naphthalen-1-ylpiperidine-1-carboxamide?

The IUPAC name of 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide (CID 66903864) is 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide.

What is the SMILES notation for 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide?

The canonical SMILES for 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide is O=C(Nc1cccc2ccccc12)N1CCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1.

What is the InChIKey of 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide?

The InChIKey is AZANNQCXBWQMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O/c39-31(34-28-13-7-10-24-9-3-4-12-27(24)28)37-21-15-26(16-22-37)38-20-8-11-25(23-38)33-30-32-17-14-29(35-30)36-18-5-1-2-6-19-36/h3-4,7,9-10,12-14,17,25-26H,1-2,5-6,8,11,15-16,18-23H2,(H,34,39)(H,32,33,35).

What are the key properties of 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide?

4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide has a molecular weight of 527.72 g/mol, XLogP of 5.58, 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-naphthalen-1-ylpiperidine-1-carboxamide is sourced from PubChem (CID 66903864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).