3-[9-[(2,6-difluorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile

C20H11F2N7O — CID 46879420

IUPAC3-[9-[(2,6-difluorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5c(F)cccc5F)c4n3)c2c1
InChIInChI=1S/C20H11F2N7O/c21-13-2-1-3-14(22)12(13)9-28-18-16(26-20(28)30)8-24-19(27-18)29-10-25-15-5-4-11(7-23)6-17(15)29/h1-6,8,10H,9H2,(H,26,30)
InChIKeyMDEJMNFUZCWVBX-UHFFFAOYSA-N
MW403.35 g/mol
LogP2.66
Rot. Bonds3

About 3-[9-[(2,6-difluorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile

3-[9-[(2,6-difluorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 46879420) has the molecular formula C20H11F2N7O and a molecular weight of 403.35 g/mol. Its IUPAC name is 3-[9-[(2,6-difluorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[9-[(2,6-difluorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
PubChem CID46879420
Molecular FormulaC20H11F2N7O
Molecular Weight403.35 g/mol
Exact Mass403.10
IUPAC Name3-[9-[(2,6-difluorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5c(F)cccc5F)c4n3)c2c1
InChIInChI=1S/C20H11F2N7O/c21-13-2-1-3-14(22)12(13)9-28-18-16(26-20(28)30)8-24-19(27-18)29-10-25-15-5-4-11(7-23)6-17(15)29/h1-6,8,10H,9H2,(H,26,30)
InChIKeyMDEJMNFUZCWVBX-UHFFFAOYSA-N
XLogP2.66
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

PF-4708671
CID 51371303
1,3-dimethyl-5-[4-(3-methylphenyl)-2-(pyridin-3-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 22063896
1,3-diethyl-5-[4-(3-methylphenyl)-2-(pyridin-3-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581392
1,3-diethyl-5-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23647078
1-[4-[8-Amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121596789
4-[[9-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenyl]purin-2-yl]amino]benzonitrile
CID 16074499
(S)-1-ethyl-3-(1-(2-(1-phenylethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-5-yl)imidazolidin-2-one
CID 18342784
4-Amino-6-{(S)-1-[1-(3,5-difluoro-phenyl)-6-fluoro-1H-benzoimidazol-2-yl]-ethylamino}-pyrimidine-5-carbonitrile
CID 53382477
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-[(1R)-1-phenylethyl]-7H-purin-8-one
CID 54754557
4-amino-6-[[(1S)-1-[6-fluoro-1-(3-fluorophenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 58459320
3-Cyclopropyl-6-fluoro-2-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile
CID 121458987
3-Cyclopropyl-6-fluoro-2-pyridin-3-ylbenzimidazole-5-carbonitrile
CID 121458994

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(2,6-difluorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[9-[(2,6-difluorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile (CID 46879420) is 3-[9-[(2,6-difluorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[9-[(2,6-difluorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[9-[(2,6-difluorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5c(F)cccc5F)c4n3)c2c1.
What is the InChIKey of 3-[9-[(2,6-difluorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is MDEJMNFUZCWVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F2N7O/c21-13-2-1-3-14(22)12(13)9-28-18-16(26-20(28)30)8-24-19(27-18)29-10-25-15-5-4-11(7-23)6-17(15)29/h1-6,8,10H,9H2,(H,26,30).
What are the key properties of 3-[9-[(2,6-difluorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?
3-[9-[(2,6-difluorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 403.35 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(2,6-difluorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 46879420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).