4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine

C27H39N5 — CID 66902937

About 4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine

4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine (PubChem CID 66902937) has the molecular formula C27H39N5 and a molecular weight of 433.64 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
• PubChem CID: 66902937
• Molecular Formula: C27H39N5
• Molecular Weight: 433.64 g/mol
• Exact Mass: 433.32
• IUPAC Name: 4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
• SMILES: c1ccc(CN2CCCC(Nc3nc4c(c(N5CCCCCC5)n3)CCCCC4)C2)cc1
• InChI: InChI=1S/C27H39N5/c1-2-10-19-32(18-9-1)26-24-15-7-4-8-16-25(24)29-27(30-26)28-23-14-11-17-31(21-23)20-22-12-5-3-6-13-22/h3,5-6,12-13,23H,1-2,4,7-11,14-21H2,(H,28,29,30)
• InChIKey: QTERQEKECKFWPM-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.64
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine?

The IUPAC name of 4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine (CID 66902937) is 4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine.

What is the SMILES notation for 4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine?

The canonical SMILES for 4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine is c1ccc(CN2CCCC(Nc3nc4c(c(N5CCCCCC5)n3)CCCCC4)C2)cc1.

What is the InChIKey of 4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine?

The InChIKey is QTERQEKECKFWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5/c1-2-10-19-32(18-9-1)26-24-15-7-4-8-16-25(24)29-27(30-26)28-23-14-11-17-31(21-23)20-22-12-5-3-6-13-22/h3,5-6,12-13,23H,1-2,4,7-11,14-21H2,(H,28,29,30).

What are the key properties of 4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine?

4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine has a molecular weight of 433.64 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine is sourced from PubChem (CID 66902937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).