9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one

C25H21F3N6O2 — CID 59726940

IUPAC9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one
SMILESCC(C)Cn1c(=O)n(C2CCOc3c(F)cc(F)cc32)c2nc(-n3cnc4ccc(F)cc43)ncc21
InChIInChI=1S/C25H21F3N6O2/c1-13(2)11-32-21-10-29-24(33-12-30-18-4-3-14(26)9-20(18)33)31-23(21)34(25(32)35)19-5-6-36-22-16(19)7-15(27)8-17(22)28/h3-4,7-10,12-13,19H,5-6,11H2,1-2H3
InChIKeyCMORMJPDWYDVLE-UHFFFAOYSA-N
MW494.48 g/mol
LogP4.38
Rot. Bonds4

About 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one

9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one (PubChem CID 59726940) has the molecular formula C25H21F3N6O2 and a molecular weight of 494.48 g/mol. Its IUPAC name is 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one.

Molecular Properties

Compound Name9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one
PubChem CID59726940
Molecular FormulaC25H21F3N6O2
Molecular Weight494.48 g/mol
Exact Mass494.17
IUPAC Name9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one
SMILESCC(C)Cn1c(=O)n(C2CCOc3c(F)cc(F)cc32)c2nc(-n3cnc4ccc(F)cc43)ncc21
InChIInChI=1S/C25H21F3N6O2/c1-13(2)11-32-21-10-29-24(33-12-30-18-4-3-14(26)9-20(18)33)31-23(21)34(25(32)35)19-5-6-36-22-16(19)7-15(27)8-17(22)28/h3-4,7-10,12-13,19H,5-6,11H2,1-2H3
InChIKeyCMORMJPDWYDVLE-UHFFFAOYSA-N
XLogP4.38
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[9-[(4R)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 71096612
9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-(3-hydroxypropyl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
CID 59726901
1-[2-[2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 59727064
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)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine
CID 91034354
N-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide
CID 59727076
6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 76625643
tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate
CID 59726882
2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 59726984
methyl 3-[2-(6-fluorobenzimidazol-1-yl)-7-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-5-yl]propanoate
CID 59726976
2-(benzimidazol-1-yl)-7-[(4S)-4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-9-[(4S)-5,6-difluoro-3,4-dihydro-2H-chromen-4-yl]purin-8-one
CID 143306727
3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 59727033

Frequently Asked Questions

What is the IUPAC name of 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one?
The IUPAC name of 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one (CID 59726940) is 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one.
What is the SMILES notation for 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one?
The canonical SMILES for 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one is CC(C)Cn1c(=O)n(C2CCOc3c(F)cc(F)cc32)c2nc(-n3cnc4ccc(F)cc43)ncc21.
What is the InChIKey of 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one?
The InChIKey is CMORMJPDWYDVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O2/c1-13(2)11-32-21-10-29-24(33-12-30-18-4-3-14(26)9-20(18)33)31-23(21)34(25(32)35)19-5-6-36-22-16(19)7-15(27)8-17(22)28/h3-4,7-10,12-13,19H,5-6,11H2,1-2H3.
What are the key properties of 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one?
9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one has a molecular weight of 494.48 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one is sourced from PubChem (CID 59726940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).