1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-nonylcyclopentane-1,2-diamine

C27H47N5 — CID 66903536

About 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-nonylcyclopentane-1,2-diamine

1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-nonylcyclopentane-1,2-diamine (PubChem CID 66903536) has the molecular formula C27H47N5 and a molecular weight of 441.71 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-nonylcyclopentane-1,2-diamine.

Molecular Properties

• Compound Name: 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-nonylcyclopentane-1,2-diamine
• PubChem CID: 66903536
• Molecular Formula: C27H47N5
• Molecular Weight: 441.71 g/mol
• Exact Mass: 441.38
• IUPAC Name: 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-nonylcyclopentane-1,2-diamine
• SMILES: CCCCCCCCCNC1CCCC1(N)c1nc2c(c(N3CCCCCC3)n1)CCC2
• InChI: InChI=1S/C27H47N5/c1-2-3-4-5-6-7-10-19-29-24-17-14-18-27(24,28)26-30-23-16-13-15-22(23)25(31-26)32-20-11-8-9-12-21-32/h24,29H,2-21,28H2,1H3
• InChIKey: XTYSTMMRLANGOO-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 67.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.71
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-nonylcyclopentane-1,2-diamine?

The IUPAC name of 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-nonylcyclopentane-1,2-diamine (CID 66903536) is 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-nonylcyclopentane-1,2-diamine.

What is the SMILES notation for 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-nonylcyclopentane-1,2-diamine?

The canonical SMILES for 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-nonylcyclopentane-1,2-diamine is CCCCCCCCCNC1CCCC1(N)c1nc2c(c(N3CCCCCC3)n1)CCC2.

What is the InChIKey of 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-nonylcyclopentane-1,2-diamine?

The InChIKey is XTYSTMMRLANGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N5/c1-2-3-4-5-6-7-10-19-29-24-17-14-18-27(24,28)26-30-23-16-13-15-22(23)25(31-26)32-20-11-8-9-12-21-32/h24,29H,2-21,28H2,1H3.

What are the key properties of 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-nonylcyclopentane-1,2-diamine?

1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-nonylcyclopentane-1,2-diamine has a molecular weight of 441.71 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-nonylcyclopentane-1,2-diamine is sourced from PubChem (CID 66903536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).