3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile

C25H20FN7O2 — CID 59727033

IUPAC3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4Cc3cccc(F)c3)c2c1
InChIInChI=1S/C25H20FN7O2/c26-18-3-1-2-17(10-18)14-31-22-13-28-24(32-15-29-20-5-4-16(12-27)11-21(20)32)30-23(22)33(25(31)34)19-6-8-35-9-7-19/h1-5,10-11,13,15,19H,6-9,14H2
InChIKeyDBUAEBLCZNWQQC-UHFFFAOYSA-N
MW469.48 g/mol
LogP3.34
Rot. Bonds4

About 3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile

3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 59727033) has the molecular formula C25H20FN7O2 and a molecular weight of 469.48 g/mol. Its IUPAC name is 3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
PubChem CID59727033
Molecular FormulaC25H20FN7O2
Molecular Weight469.48 g/mol
Exact Mass469.17
IUPAC Name3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4Cc3cccc(F)c3)c2c1
InChIInChI=1S/C25H20FN7O2/c26-18-3-1-2-17(10-18)14-31-22-13-28-24(32-15-29-20-5-4-16(12-27)11-21(20)32)30-23(22)33(25(31)34)19-6-8-35-9-7-19/h1-5,10-11,13,15,19H,6-9,14H2
InChIKeyDBUAEBLCZNWQQC-UHFFFAOYSA-N
XLogP3.34
TPSA103.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 59726921
3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile
CID 71096604
3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile
CID 24954756
3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 59846346
3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile
CID 24955117
3-[9-[(4R)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 71096612
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 46880122
tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate
CID 59726882
N-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide
CID 59727076
3-[9-[(4R)-4-hydroxy-8a-methyl-2,3,4,4a-tetrahydro-1H-naphthalen-1-yl]-7-(3-hydroxypropyl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 143788389
8-(3-bromophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine
CID 59705025
3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile
CID 171617902

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile (CID 59727033) is 3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4Cc3cccc(F)c3)c2c1.
What is the InChIKey of 3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is DBUAEBLCZNWQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O2/c26-18-3-1-2-17(10-18)14-31-22-13-28-24(32-15-29-20-5-4-16(12-27)11-21(20)32)30-23(22)33(25(31)34)19-6-8-35-9-7-19/h1-5,10-11,13,15,19H,6-9,14H2.
What are the key properties of 3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 469.48 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 59727033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).