3-[(6-fluoro-1-phenylbenzimidazol-2-yl)methyl]-7H-purin-3-ium-6-amine

C19H15FN7+ — CID 123372473

IUPAC3-[(6-fluoro-1-phenylbenzimidazol-2-yl)methyl]-7H-purin-3-ium-6-amine
SMILESNc1nc[n+](Cc2nc3ccc(F)cc3n2-c2ccccc2)c2nc[nH]c12
InChIInChI=1S/C19H14FN7/c20-12-6-7-14-15(8-12)27(13-4-2-1-3-5-13)16(25-14)9-26-11-24-18(21)17-19(26)23-10-22-17/h1-8,10-11H,9H2,(H2,21,22,23)/p+1
InChIKeyGDUGAUHNGJTGEO-UHFFFAOYSA-O
MW360.38 g/mol
LogP2.35
Rot. Bonds3

About 3-[(6-fluoro-1-phenylbenzimidazol-2-yl)methyl]-7H-purin-3-ium-6-amine

3-[(6-fluoro-1-phenylbenzimidazol-2-yl)methyl]-7H-purin-3-ium-6-amine (PubChem CID 123372473) has the molecular formula C19H15FN7+ and a molecular weight of 360.38 g/mol. Its IUPAC name is 3-[(6-fluoro-1-phenylbenzimidazol-2-yl)methyl]-7H-purin-3-ium-6-amine.

Molecular Properties

Compound Name3-[(6-fluoro-1-phenylbenzimidazol-2-yl)methyl]-7H-purin-3-ium-6-amine
PubChem CID123372473
Molecular FormulaC19H15FN7+
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name3-[(6-fluoro-1-phenylbenzimidazol-2-yl)methyl]-7H-purin-3-ium-6-amine
SMILESNc1nc[n+](Cc2nc3ccc(F)cc3n2-c2ccccc2)c2nc[nH]c12
InChIInChI=1S/C19H14FN7/c20-12-6-7-14-15(8-12)27(13-4-2-1-3-5-13)16(25-14)9-26-11-24-18(21)17-19(26)23-10-22-17/h1-8,10-11H,9H2,(H2,21,22,23)/p+1
InChIKeyGDUGAUHNGJTGEO-UHFFFAOYSA-O
XLogP2.35
TPSA89.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[(6-fluoro-1-phenylbenzimidazol-2-yl)methyl]-7H-purin-3-ium-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-fluoro-1-phenylbenzimidazol-2-yl)ethanamine
CID 83421083
6-fluoro-2-(2-methoxyethyl)-1-phenylbenzimidazole
CID 123994693
3-(fluoromethyl)-7H-purin-3-ium-6-amine
CID 90923326
6-fluoro-3-phenyl-2-propylquinazolin-4-one;7H-purin-6-amine
CID 144835033
4-amino-6-[2-(6-fluoro-1-phenylbenzimidazol-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 67464456
6-fluoro-2-methyl-1-phenylbenzimidazole
CID 25216870
6-[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-1,3,5-triazine-2,4-diamine
CID 140590519
3-(3-chlorophenyl)-6-fluoro-2-propylquinazolin-4-one;7H-purin-6-amine
CID 144835156
2-[3-(6-amino-7H-purin-1-ium-1-yl)propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 123942939
2-(2-chloroethyl)-1-(3-chlorophenyl)-6-fluorobenzimidazole
CID 63545555
3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine
CID 144835055
3-(3,5-difluorophenyl)-6-fluoro-2-propylquinazolin-4-one;7H-purin-6-amine
CID 144835371

Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-1-phenylbenzimidazol-2-yl)methyl]-7H-purin-3-ium-6-amine?
The IUPAC name of 3-[(6-fluoro-1-phenylbenzimidazol-2-yl)methyl]-7H-purin-3-ium-6-amine (CID 123372473) is 3-[(6-fluoro-1-phenylbenzimidazol-2-yl)methyl]-7H-purin-3-ium-6-amine.
What is the SMILES notation for 3-[(6-fluoro-1-phenylbenzimidazol-2-yl)methyl]-7H-purin-3-ium-6-amine?
The canonical SMILES for 3-[(6-fluoro-1-phenylbenzimidazol-2-yl)methyl]-7H-purin-3-ium-6-amine is Nc1nc[n+](Cc2nc3ccc(F)cc3n2-c2ccccc2)c2nc[nH]c12.
What is the InChIKey of 3-[(6-fluoro-1-phenylbenzimidazol-2-yl)methyl]-7H-purin-3-ium-6-amine?
The InChIKey is GDUGAUHNGJTGEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H14FN7/c20-12-6-7-14-15(8-12)27(13-4-2-1-3-5-13)16(25-14)9-26-11-24-18(21)17-19(26)23-10-22-17/h1-8,10-11H,9H2,(H2,21,22,23)/p+1.
What are the key properties of 3-[(6-fluoro-1-phenylbenzimidazol-2-yl)methyl]-7H-purin-3-ium-6-amine?
3-[(6-fluoro-1-phenylbenzimidazol-2-yl)methyl]-7H-purin-3-ium-6-amine has a molecular weight of 360.38 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-1-phenylbenzimidazol-2-yl)methyl]-7H-purin-3-ium-6-amine is sourced from PubChem (CID 123372473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).