6-(4-chlorophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-heptan-4-yl-7H-purin-8-one

C25H24ClFN6O — CID 70920886

IUPAC6-(4-chlorophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-heptan-4-yl-7H-purin-8-one
SMILESCCCC(CCC)n1c(=O)[nH]c2c(-c3ccc(Cl)cc3)nc(-n3cnc4ccc(F)cc43)nc21
InChIInChI=1S/C25H24ClFN6O/c1-3-5-18(6-4-2)33-23-22(30-25(33)34)21(15-7-9-16(26)10-8-15)29-24(31-23)32-14-28-19-12-11-17(27)13-20(19)32/h7-14,18H,3-6H2,1-2H3,(H,30,34)
InChIKeyVCYGSOFIHXRQGB-UHFFFAOYSA-N
MW478.96 g/mol
LogP6.06
Rot. Bonds7

About 6-(4-chlorophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-heptan-4-yl-7H-purin-8-one

6-(4-chlorophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-heptan-4-yl-7H-purin-8-one (PubChem CID 70920886) has the molecular formula C25H24ClFN6O and a molecular weight of 478.96 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-heptan-4-yl-7H-purin-8-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-heptan-4-yl-7H-purin-8-one
PubChem CID70920886
Molecular FormulaC25H24ClFN6O
Molecular Weight478.96 g/mol
Exact Mass478.17
IUPAC Name6-(4-chlorophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-heptan-4-yl-7H-purin-8-one
SMILESCCCC(CCC)n1c(=O)[nH]c2c(-c3ccc(Cl)cc3)nc(-n3cnc4ccc(F)cc43)nc21
InChIInChI=1S/C25H24ClFN6O/c1-3-5-18(6-4-2)33-23-22(30-25(33)34)21(15-7-9-16(26)10-8-15)29-24(31-23)32-14-28-19-12-11-17(27)13-20(19)32/h7-14,18H,3-6H2,1-2H3,(H,30,34)
InChIKeyVCYGSOFIHXRQGB-UHFFFAOYSA-N
XLogP6.06
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 59799574
3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide
CID 91548002
2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one
CID 24830381
6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 76625643
acetylene;4-[9-[(2-ethoxy-3-fluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-6-yl]butanenitrile
CID 143654608
2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide
CID 24831819
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 46880122
2-(6-chlorobenzimidazol-1-yl)-7-methyl-9H-purin-8-one
CID 143788394
9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide
CID 24831987
2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one
CID 59846584
4-[2-(6-chlorobenzimidazol-1-yl)-8-methyl-6-pyridin-4-ylpurin-9-yl]cyclohexan-1-one
CID 143654620
2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 59846467

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-heptan-4-yl-7H-purin-8-one?
The IUPAC name of 6-(4-chlorophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-heptan-4-yl-7H-purin-8-one (CID 70920886) is 6-(4-chlorophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-heptan-4-yl-7H-purin-8-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-heptan-4-yl-7H-purin-8-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-heptan-4-yl-7H-purin-8-one is CCCC(CCC)n1c(=O)[nH]c2c(-c3ccc(Cl)cc3)nc(-n3cnc4ccc(F)cc43)nc21.
What is the InChIKey of 6-(4-chlorophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-heptan-4-yl-7H-purin-8-one?
The InChIKey is VCYGSOFIHXRQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O/c1-3-5-18(6-4-2)33-23-22(30-25(33)34)21(15-7-9-16(26)10-8-15)29-24(31-23)32-14-28-19-12-11-17(27)13-20(19)32/h7-14,18H,3-6H2,1-2H3,(H,30,34).
What are the key properties of 6-(4-chlorophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-heptan-4-yl-7H-purin-8-one?
6-(4-chlorophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-heptan-4-yl-7H-purin-8-one has a molecular weight of 478.96 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-heptan-4-yl-7H-purin-8-one is sourced from PubChem (CID 70920886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).