3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile

C22H14FN7O2 — CID 25073579

IUPAC3-[9-[(4R)-6-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]5CCOc6ccc(F)cc65)c4n3)c2c1
InChIInChI=1S/C22H14FN7O2/c23-13-2-4-19-14(8-13)17(5-6-32-19)30-20-16(27-22(30)31)10-25-21(28-20)29-11-26-15-3-1-12(9-24)7-18(15)29/h1-4,7-8,10-11,17H,5-6H2,(H,27,31)/t17-/m1/s1
InChIKeyZHCXJCQECPNFEG-QGZVFWFLSA-N
MW427.40 g/mol
LogP2.84
Rot. Bonds2

About 3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile

3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 25073579) has the molecular formula C22H14FN7O2 and a molecular weight of 427.40 g/mol. Its IUPAC name is 3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
PubChem CID25073579
Molecular FormulaC22H14FN7O2
Molecular Weight427.40 g/mol
Exact Mass427.12
IUPAC Name3-[9-[(4R)-6-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]5CCOc6ccc(F)cc65)c4n3)c2c1
InChIInChI=1S/C22H14FN7O2/c23-13-2-4-19-14(8-13)17(5-6-32-19)30-20-16(27-22(30)31)10-25-21(28-20)29-11-26-15-3-1-12(9-24)7-18(15)29/h1-4,7-8,10-11,17H,5-6H2,(H,27,31)/t17-/m1/s1
InChIKeyZHCXJCQECPNFEG-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

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile (CID 25073579) is 3-[9-[(4R)-6-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)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[9-[(4R)-6-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]5CCOc6ccc(F)cc65)c4n3)c2c1.
What is the InChIKey of 3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is ZHCXJCQECPNFEG-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H14FN7O2/c23-13-2-4-19-14(8-13)17(5-6-32-19)30-20-16(27-22(30)31)10-25-21(28-20)29-11-26-15-3-1-12(9-24)7-18(15)29/h1-4,7-8,10-11,17H,5-6H2,(H,27,31)/t17-/m1/s1.
What are the key properties of 3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?
3-[9-[(4R)-6-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)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 25073579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).