9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one

C20H12ClN7O — CID 59846356

IUPAC9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one
SMILES[C-]#[N+]c1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5ccccc5Cl)c4n3)c2c1
InChIInChI=1S/C20H12ClN7O/c1-22-13-6-7-15-17(8-13)28(11-24-15)19-23-9-16-18(26-19)27(20(29)25-16)10-12-4-2-3-5-14(12)21/h2-9,11H,10H2,(H,25,29)
InChIKeyLRNRHZIOUIVXPZ-UHFFFAOYSA-N
MW401.82 g/mol
LogP3.71
Rot. Bonds3

About 9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one

9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one (PubChem CID 59846356) has the molecular formula C20H12ClN7O and a molecular weight of 401.82 g/mol. Its IUPAC name is 9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one
PubChem CID59846356
Molecular FormulaC20H12ClN7O
Molecular Weight401.82 g/mol
Exact Mass401.08
IUPAC Name9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one
SMILES[C-]#[N+]c1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5ccccc5Cl)c4n3)c2c1
InChIInChI=1S/C20H12ClN7O/c1-22-13-6-7-15-17(8-13)28(11-24-15)19-23-9-16-18(26-19)27(20(29)25-16)10-12-4-2-3-5-14(12)21/h2-9,11H,10H2,(H,25,29)
InChIKeyLRNRHZIOUIVXPZ-UHFFFAOYSA-N
XLogP3.71
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[9-[(2-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 70798208
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
9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one
CID 59726930
2-(5-isocyanobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one
CID 59846493
1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 59846395
9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 24821843
2-(benzimidazol-1-yl)-9-[1-(3-fluorophenyl)ethyl]-7H-purin-8-one
CID 59846486
7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
CID 59727112
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 46880122
2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one
CID 59846584
9-[(2-chlorophenyl)methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]-7H-purin-8-one
CID 59705182
2-(3-aminopropylamino)-9-[(2,3-dichlorophenyl)methyl]-7H-purin-8-one
CID 25121027

Frequently Asked Questions

What is the IUPAC name of 9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one?
The IUPAC name of 9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one (CID 59846356) is 9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one.
What is the SMILES notation for 9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one?
The canonical SMILES for 9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one is [C-]#[N+]c1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5ccccc5Cl)c4n3)c2c1.
What is the InChIKey of 9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one?
The InChIKey is LRNRHZIOUIVXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN7O/c1-22-13-6-7-15-17(8-13)28(11-24-15)19-23-9-16-18(26-19)27(20(29)25-16)10-12-4-2-3-5-14(12)21/h2-9,11H,10H2,(H,25,29).
What are the key properties of 9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one?
9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one has a molecular weight of 401.82 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one is sourced from PubChem (CID 59846356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).