9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide

C23H18FN7O3 — CID 24831987

IUPAC9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide
SMILESCNC(=O)c1nc(-n2cnc3ccc(F)cc32)nc2c1[nH]c(=O)n2C1CCOc2ccccc21
InChIInChI=1S/C23H18FN7O3/c1-25-21(32)19-18-20(29-22(27-19)30-11-26-14-7-6-12(24)10-16(14)30)31(23(33)28-18)15-8-9-34-17-5-3-2-4-13(15)17/h2-7,10-11,15H,8-9H2,1H3,(H,25,32)(H,28,33)
InChIKeyNAQPMZQSPRRHCU-UHFFFAOYSA-N
MW459.44 g/mol
LogP2.33
Rot. Bonds3

About 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide

9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide (PubChem CID 24831987) has the molecular formula C23H18FN7O3 and a molecular weight of 459.44 g/mol. Its IUPAC name is 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide
PubChem CID24831987
Molecular FormulaC23H18FN7O3
Molecular Weight459.44 g/mol
Exact Mass459.15
IUPAC Name9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide
SMILESCNC(=O)c1nc(-n2cnc3ccc(F)cc32)nc2c1[nH]c(=O)n2C1CCOc2ccccc21
InChIInChI=1S/C23H18FN7O3/c1-25-21(32)19-18-20(29-22(27-19)30-11-26-14-7-6-12(24)10-16(14)30)31(23(33)28-18)15-8-9-34-17-5-3-2-4-13(15)17/h2-7,10-11,15H,8-9H2,1H3,(H,25,32)(H,28,33)
InChIKeyNAQPMZQSPRRHCU-UHFFFAOYSA-N
XLogP2.33
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one
CID 143654623
6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 76625643
3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide
CID 70798249
2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide
CID 24831819
9-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one
CID 59726967
2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one
CID 24830381
2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 59726984
3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide
CID 91548002
7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
CID 59727112
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 46880122
9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one
CID 59726940
2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine
CID 91034354

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide (CID 24831987) is 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide is CNC(=O)c1nc(-n2cnc3ccc(F)cc32)nc2c1[nH]c(=O)n2C1CCOc2ccccc21.
What is the InChIKey of 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide?
The InChIKey is NAQPMZQSPRRHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7O3/c1-25-21(32)19-18-20(29-22(27-19)30-11-26-14-7-6-12(24)10-16(14)30)31(23(33)28-18)15-8-9-34-17-5-3-2-4-13(15)17/h2-7,10-11,15H,8-9H2,1H3,(H,25,32)(H,28,33).
What are the key properties of 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide?
9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide has a molecular weight of 459.44 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 24831987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).