1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile;3-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile

C42H24F6N14O2 — CID 157103558

IUPAC1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile;3-[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.N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5ccc(C(F)(F)F)cc5)c4n3)c2c1
InChIInChI=1S/2C21H12F3N7O/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;22-21(23,24)14-4-1-12(2-5-14)10-30-18-16(28-20(30)32)9-26-19(29-18)31-11-27-15-6-3-13(8-25)7-17(15)31/h2*1-7,9,11H,10H2,(H,28,32)
InChIKeyAGARKEWDVOEMDA-UHFFFAOYSA-N
MW870.74 g/mol
LogP6.79
Rot. Bonds6

About 1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile;3-[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;3-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 157103558) has the molecular formula C42H24F6N14O2 and a molecular weight of 870.74 g/mol. Its IUPAC name is 1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile;3-[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;3-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile
PubChem CID157103558
Molecular FormulaC42H24F6N14O2
Molecular Weight870.74 g/mol
Exact Mass870.21
IUPAC Name1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile;3-[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.N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5ccc(C(F)(F)F)cc5)c4n3)c2c1
InChIInChI=1S/2C21H12F3N7O/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;22-21(23,24)14-4-1-12(2-5-14)10-30-18-16(28-20(30)32)9-26-19(29-18)31-11-27-15-6-3-13(8-25)7-17(15)31/h2*1-7,9,11H,10H2,(H,28,32)
InChIKeyAGARKEWDVOEMDA-UHFFFAOYSA-N
XLogP6.79
TPSA210.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.74
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile;3-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile with MolForge

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Related Compounds

1-(9-(2,6-difluorobenzyl)-8-oxo-8,9-dihydro-7H-purin-2-yl)-1H-benzo[d]imidazole-6-carbonitrile
CID 46879420
1-(9-(2,3-difluorobenzyl)-8-oxo-8,9-dihydro-7H-purin-2-yl)-1H-benzo[d]imidazole-6-carbonitrile
CID 46880196
4-[8-[4-(Dimethylamino)piperidin-1-yl]-5-(7-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile
CID 118647420
4-[5-[2-(Difluoromethyl)-1-methylbenzimidazol-5-yl]-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile
CID 118647486
4-[8-[4-(Dimethylamino)piperidin-1-yl]-5-(4-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile
CID 118647533
2-(2-(Methyl(2,2,2-trifluoroethyl)amino)pyridin-3-yl)-9-
CID 129139680
9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-piperidin-1-ylpyridin-3-yl)-7H-purin-8-one
CID 129139875
2-(2-(Ethyl(methyl)amino)pyridin-3-yl)-9-(4-(1-methyl-
CID 129139940
2-[2-(4-methylpiperazin-1-yl)pyridin-3-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 129140040
2-(2-(Diethylamino)pyridin-3-yl)-9-(4-(1-methyl-4-
CID 129140046
9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl]-7H-purin-8-one
CID 129140066
2-[2-(difluoromethyl)pyridin-3-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 129140093

Frequently Asked Questions

What is the IUPAC name of 1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile;3-[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;3-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile (CID 157103558) is 1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile;3-[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;3-[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;3-[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.N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5ccc(C(F)(F)F)cc5)c4n3)c2c1.
What is the InChIKey of 1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile;3-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is AGARKEWDVOEMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H12F3N7O/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;22-21(23,24)14-4-1-12(2-5-14)10-30-18-16(28-20(30)32)9-26-19(29-18)31-11-27-15-6-3-13(8-25)7-17(15)31/h2*1-7,9,11H,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;3-[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;3-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 870.74 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 14 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;3-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 157103558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).