3-[9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile

C22H14FN7O2 — CID 45375956

IUPAC3-[9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6c(F)cccc65)c4n3)c2c1
InChIInChI=1S/C22H14FN7O2/c23-14-3-1-2-13-17(6-7-32-19(13)14)30-20-16(27-22(30)31)10-25-21(28-20)29-11-26-15-5-4-12(9-24)8-18(15)29/h1-5,8,10-11,17H,6-7H2,(H,27,31)/t17-/m1/s1
InChIKeyXJWGKOBGZZIMAU-QGZVFWFLSA-N
MW427.40 g/mol
LogP2.84
Rot. Bonds2

About 3-[9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile

3-[9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 45375956) has the molecular formula C22H14FN7O2 and a molecular weight of 427.40 g/mol. Its IUPAC name is 3-[9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
PubChem CID45375956
Molecular FormulaC22H14FN7O2
Molecular Weight427.40 g/mol
Exact Mass427.12
IUPAC Name3-[9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6c(F)cccc65)c4n3)c2c1
InChIInChI=1S/C22H14FN7O2/c23-14-3-1-2-13-17(6-7-32-19(13)14)30-20-16(27-22(30)31)10-25-21(28-20)29-11-26-15-5-4-12(9-24)8-18(15)29/h1-5,8,10-11,17H,6-7H2,(H,27,31)/t17-/m1/s1
InChIKeyXJWGKOBGZZIMAU-QGZVFWFLSA-N
XLogP2.84
TPSA114.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile (CID 45375956) is 3-[9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6c(F)cccc65)c4n3)c2c1.
What is the InChIKey of 3-[9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is XJWGKOBGZZIMAU-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H14FN7O2/c23-14-3-1-2-13-17(6-7-32-19(13)14)30-20-16(27-22(30)31)10-25-21(28-20)29-11-26-15-5-4-12(9-24)8-18(15)29/h1-5,8,10-11,17H,6-7H2,(H,27,31)/t17-/m1/s1.
What are the key properties of 3-[9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?
3-[9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 427.40 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 45375956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).