1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile

C21H12F3N7O — CID 59846395

IUPAC1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)ncn2-c1ncc2[nH]c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C21H12F3N7O/c22-21(23,24)14-4-1-12(2-5-14)10-30-18-16(28-20(30)32)9-26-19(29-18)31-11-27-15-7-13(8-25)3-6-17(15)31/h1-7,9,11H,10H2,(H,28,32)
InChIKeyFNNMJTGASTWKBT-UHFFFAOYSA-N
MW435.37 g/mol
LogP3.40
Rot. Bonds3

About 1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile

1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 59846395) has the molecular formula C21H12F3N7O and a molecular weight of 435.37 g/mol. Its IUPAC name is 1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile
PubChem CID59846395
Molecular FormulaC21H12F3N7O
Molecular Weight435.37 g/mol
Exact Mass435.11
IUPAC Name1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)ncn2-c1ncc2[nH]c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C21H12F3N7O/c22-21(23,24)14-4-1-12(2-5-14)10-30-18-16(28-20(30)32)9-26-19(29-18)31-11-27-15-7-13(8-25)3-6-17(15)31/h1-7,9,11H,10H2,(H,28,32)
InChIKeyFNNMJTGASTWKBT-UHFFFAOYSA-N
XLogP3.40
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
3-[9-[(2-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 70798208
9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one
CID 59726930
9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one
CID 59846356
3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 59846346
3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 70798193
3-[9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 66970460
3-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile
CID 134513853
3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 66970507
3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile
CID 71096604
5-fluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one
CID 117208282
3-benzyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 2545714

Frequently Asked Questions

What is the IUPAC name of 1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile (CID 59846395) is 1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile is N#Cc1ccc2c(c1)ncn2-c1ncc2[nH]c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is FNNMJTGASTWKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N7O/c22-21(23,24)14-4-1-12(2-5-14)10-30-18-16(28-20(30)32)9-26-19(29-18)31-11-27-15-7-13(8-25)3-6-17(15)31/h1-7,9,11H,10H2,(H,28,32).
What are the key properties of 1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile?
1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 435.37 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 59846395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).