9-[(3-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;1-[9-[(3-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile

C40H24Cl2N14O2 — CID 158001228

About 9-[(3-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;1-[9-[(3-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile

9-[(3-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;1-[9-[(3-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 158001228) has the molecular formula C40H24Cl2N14O2 and a molecular weight of 803.63 g/mol. Its IUPAC name is 9-[(3-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;1-[9-[(3-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 9-[(3-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;1-[9-[(3-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
• PubChem CID: 158001228
• Molecular Formula: C40H24Cl2N14O2
• Molecular Weight: 803.63 g/mol
• Exact Mass: 802.16
• IUPAC Name: 9-[(3-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;1-[9-[(3-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
• SMILES: N#Cc1ccc2c(c1)ncn2-c1ncc2[nH]c(=O)n(Cc3cccc(Cl)c3)c2n1.[C-]#[N+]c1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5cccc(Cl)c5)c4n3)c2c1
• InChI: InChI=1S/2C20H12ClN7O/c1-22-14-5-6-15-17(8-14)28(11-24-15)19-23-9-16-18(26-19)27(20(29)25-16)10-12-3-2-4-13(21)7-12;21-14-3-1-2-13(6-14)10-27-18-16(25-20(27)29)9-23-19(26-18)28-11-24-15-7-12(8-22)4-5-17(15)28/h2-9,11H,10H2,(H,25,29);1-7,9,11H,10H2,(H,25,29)
• InChIKey: FDTLVZHHUZGNRC-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 190.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.63
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(3-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;1-[9-[(3-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?

The IUPAC name of 9-[(3-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;1-[9-[(3-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile (CID 158001228) is 9-[(3-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;1-[9-[(3-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile.

What is the SMILES notation for 9-[(3-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;1-[9-[(3-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?

The canonical SMILES for 9-[(3-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;1-[9-[(3-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile is N#Cc1ccc2c(c1)ncn2-c1ncc2[nH]c(=O)n(Cc3cccc(Cl)c3)c2n1.[C-]#[N+]c1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5cccc(Cl)c5)c4n3)c2c1.

What is the InChIKey of 9-[(3-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;1-[9-[(3-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?

The InChIKey is FDTLVZHHUZGNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H12ClN7O/c1-22-14-5-6-15-17(8-14)28(11-24-15)19-23-9-16-18(26-19)27(20(29)25-16)10-12-3-2-4-13(21)7-12;21-14-3-1-2-13(6-14)10-27-18-16(25-20(27)29)9-23-19(26-18)28-11-24-15-7-12(8-22)4-5-17(15)28/h2-9,11H,10H2,(H,25,29);1-7,9,11H,10H2,(H,25,29).

What are the key properties of 9-[(3-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;1-[9-[(3-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?

9-[(3-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;1-[9-[(3-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 803.63 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;1-[9-[(3-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 158001228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).