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

C23H16FN7O2 — CID 24986649

IUPAC3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-methyl-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
SMILESCn1c(=O)n([C@@H]2CCOc3ccc(F)cc32)c2nc(-n3cnc4ccc(C#N)cc43)ncc21
InChIInChI=1S/C23H16FN7O2/c1-29-19-11-26-22(30-12-27-16-4-2-13(10-25)8-18(16)30)28-21(19)31(23(29)32)17-6-7-33-20-5-3-14(24)9-15(17)20/h2-5,8-9,11-12,17H,6-7H2,1H3/t17-/m1/s1
InChIKeyKFYISAULDUKHQC-QGZVFWFLSA-N
MW441.43 g/mol
LogP2.85
Rot. Bonds2

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

3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-methyl-8-oxopurin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 24986649) has the molecular formula C23H16FN7O2 and a molecular weight of 441.43 g/mol. Its IUPAC name is 3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-methyl-8-oxopurin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-methyl-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
PubChem CID24986649
Molecular FormulaC23H16FN7O2
Molecular Weight441.43 g/mol
Exact Mass441.13
IUPAC Name3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-methyl-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
SMILESCn1c(=O)n([C@@H]2CCOc3ccc(F)cc32)c2nc(-n3cnc4ccc(C#N)cc43)ncc21
InChIInChI=1S/C23H16FN7O2/c1-29-19-11-26-22(30-12-27-16-4-2-13(10-25)8-18(16)30)28-21(19)31(23(29)32)17-6-7-33-20-5-3-14(24)9-15(17)20/h2-5,8-9,11-12,17H,6-7H2,1H3/t17-/m1/s1
InChIKeyKFYISAULDUKHQC-QGZVFWFLSA-N
XLogP2.85
TPSA103.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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]-7-methyl-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-methyl-8-oxopurin-2-yl]benzimidazole-5-carbonitrile (CID 24986649) is 3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-methyl-8-oxopurin-2-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-methyl-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-methyl-8-oxopurin-2-yl]benzimidazole-5-carbonitrile is Cn1c(=O)n([C@@H]2CCOc3ccc(F)cc32)c2nc(-n3cnc4ccc(C#N)cc43)ncc21.
What is the InChIKey of 3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-methyl-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is KFYISAULDUKHQC-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H16FN7O2/c1-29-19-11-26-22(30-12-27-16-4-2-13(10-25)8-18(16)30)28-21(19)31(23(29)32)17-6-7-33-20-5-3-14(24)9-15(17)20/h2-5,8-9,11-12,17H,6-7H2,1H3/t17-/m1/s1.
What are the key properties of 3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-methyl-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-methyl-8-oxopurin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 441.43 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-methyl-8-oxopurin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 24986649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).