7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one

C29H28N8O2 — CID 59727112

About 7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one

7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one (PubChem CID 59727112) has the molecular formula C29H28N8O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one.

Molecular Properties

• Compound Name: 7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
• PubChem CID: 59727112
• Molecular Formula: C29H28N8O2
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.23
• IUPAC Name: 7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
• SMILES: [C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5ccccc53)c(=O)n4CCNC3CCCC3)c2c1
• InChI: InChI=1S/C29H28N8O2/c1-30-20-10-11-22-24(16-20)36(18-33-22)28-32-17-25-27(34-28)37(23-12-15-39-26-9-5-4-8-21(23)26)29(38)35(25)14-13-31-19-6-2-3-7-19/h4-5,8-11,16-19,23,31H,2-3,6-7,12-15H2
• InChIKey: DHBYZPDKRYNVCK-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 96.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one?

The IUPAC name of 7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one (CID 59727112) is 7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one.

What is the SMILES notation for 7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one?

The canonical SMILES for 7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one is [C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5ccccc53)c(=O)n4CCNC3CCCC3)c2c1.

What is the InChIKey of 7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one?

The InChIKey is DHBYZPDKRYNVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O2/c1-30-20-10-11-22-24(16-20)36(18-33-22)28-32-17-25-27(34-28)37(23-12-15-39-26-9-5-4-8-21(23)26)29(38)35(25)14-13-31-19-6-2-3-7-19/h4-5,8-11,16-19,23,31H,2-3,6-7,12-15H2.

What are the key properties of 7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one?

7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one has a molecular weight of 520.60 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one is sourced from PubChem (CID 59727112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).