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

C25H22F2N6O2 — CID 76625643

IUPAC6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
SMILESCCCCc1nc(-n2cnc3ccc(F)cc32)nc2c1[nH]c(=O)n2C1CCOc2c(F)cccc21
InChIInChI=1S/C25H22F2N6O2/c1-2-3-7-18-21-23(31-24(29-18)32-13-28-17-9-8-14(26)12-20(17)32)33(25(34)30-21)19-10-11-35-22-15(19)5-4-6-16(22)27/h4-6,8-9,12-13,19H,2-3,7,10-11H2,1H3,(H,30,34)
InChIKeyQALZKWAQELXCDA-UHFFFAOYSA-N
MW476.49 g/mol
LogP4.45
Rot. Bonds5

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

6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one (PubChem CID 76625643) has the molecular formula C25H22F2N6O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is 6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
PubChem CID76625643
Molecular FormulaC25H22F2N6O2
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
SMILESCCCCc1nc(-n2cnc3ccc(F)cc32)nc2c1[nH]c(=O)n2C1CCOc2c(F)cccc21
InChIInChI=1S/C25H22F2N6O2/c1-2-3-7-18-21-23(31-24(29-18)32-13-28-17-9-8-14(26)12-20(17)32)33(25(34)30-21)19-10-11-35-22-15(19)5-4-6-16(22)27/h4-6,8-9,12-13,19H,2-3,7,10-11H2,1H3,(H,30,34)
InChIKeyQALZKWAQELXCDA-UHFFFAOYSA-N
XLogP4.45
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 59726984
2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine
CID 91034354
2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one
CID 143654623
9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide
CID 24831987
ethane;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-methylsulfanyl-7,8-dihydropurine;2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purine-8-thione;iodomethane
CID 160760703
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
acetylene;4-[9-[(2-ethoxy-3-fluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-6-yl]butanenitrile
CID 143654608
9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-imidazo[4,5-c]pyridin-3-yl-8-methylpurine
CID 67047192
9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one
CID 59726940
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
6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 59799574
2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one
CID 24830381

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
The IUPAC name of 6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one (CID 76625643) is 6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one.
What is the SMILES notation for 6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
The canonical SMILES for 6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one is CCCCc1nc(-n2cnc3ccc(F)cc32)nc2c1[nH]c(=O)n2C1CCOc2c(F)cccc21.
What is the InChIKey of 6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
The InChIKey is QALZKWAQELXCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O2/c1-2-3-7-18-21-23(31-24(29-18)32-13-28-17-9-8-14(26)12-20(17)32)33(25(34)30-21)19-10-11-35-22-15(19)5-4-6-16(22)27/h4-6,8-9,12-13,19H,2-3,7,10-11H2,1H3,(H,30,34).
What are the key properties of 6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one has a molecular weight of 476.49 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one is sourced from PubChem (CID 76625643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).