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

C27H37Cl2N7O — CID 66904293

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

4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(3,5-dichlorophenyl)piperidine-1-carboxamide (PubChem CID 66904293) has the molecular formula C27H37Cl2N7O and a molecular weight of 546.55 g/mol. Its IUPAC name is 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(3,5-dichlorophenyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(3,5-dichlorophenyl)piperidine-1-carboxamide
• PubChem CID: 66904293
• Molecular Formula: C27H37Cl2N7O
• Molecular Weight: 546.55 g/mol
• Exact Mass: 545.24
• IUPAC Name: 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(3,5-dichlorophenyl)piperidine-1-carboxamide
• SMILES: O=C(Nc1cc(Cl)cc(Cl)c1)N1CCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
• InChI: InChI=1S/C27H37Cl2N7O/c28-20-16-21(29)18-23(17-20)32-27(37)35-14-8-24(9-15-35)36-13-5-6-22(19-36)31-26-30-10-7-25(33-26)34-11-3-1-2-4-12-34/h7,10,16-18,22,24H,1-6,8-9,11-15,19H2,(H,32,37)(H,30,31,33)
• InChIKey: UAZOLXBSSZDFJZ-UHFFFAOYSA-N
• XLogP: 5.74
• 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	546.55
LogP ≤ 5	5.74
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-(3,5-dichlorophenyl)piperidine-1-carboxamide?

The IUPAC name of 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(3,5-dichlorophenyl)piperidine-1-carboxamide (CID 66904293) is 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(3,5-dichlorophenyl)piperidine-1-carboxamide.

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

The canonical SMILES for 4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(3,5-dichlorophenyl)piperidine-1-carboxamide is O=C(Nc1cc(Cl)cc(Cl)c1)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-(3,5-dichlorophenyl)piperidine-1-carboxamide?

The InChIKey is UAZOLXBSSZDFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Cl2N7O/c28-20-16-21(29)18-23(17-20)32-27(37)35-14-8-24(9-15-35)36-13-5-6-22(19-36)31-26-30-10-7-25(33-26)34-11-3-1-2-4-12-34/h7,10,16-18,22,24H,1-6,8-9,11-15,19H2,(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-(3,5-dichlorophenyl)piperidine-1-carboxamide?

4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(3,5-dichlorophenyl)piperidine-1-carboxamide has a molecular weight of 546.55 g/mol, XLogP of 5.74, 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-(3,5-dichlorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 66904293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).