2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one

C17H16N6O2 — CID 46880119

IUPAC2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOCC1
InChIInChI=1S/C17H16N6O2/c24-17-20-13-9-18-16(22-10-19-12-3-1-2-4-14(12)22)21-15(13)23(17)11-5-7-25-8-6-11/h1-4,9-11H,5-8H2,(H,20,24)
InChIKeyWURORWMCWDGYBQ-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.81
Rot. Bonds2

About 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one

2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one (PubChem CID 46880119) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
PubChem CID46880119
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOCC1
InChIInChI=1S/C17H16N6O2/c24-17-20-13-9-18-16(22-10-19-12-3-1-2-4-14(12)22)21-15(13)23(17)11-5-7-25-8-6-11/h1-4,9-11H,5-8H2,(H,20,24)
InChIKeyWURORWMCWDGYBQ-UHFFFAOYSA-N
XLogP1.81
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-Cyclopropyl-3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 6478034
1-Cyclopentyl-N-[2-(4-Methoxypiperidin-1-Yl)pyrimidin-4-Yl]-1h-Imidazo[4,5-C]pyridin-6-Amine
CID 90178371
(S)-1-ethyl-3-(1-(2-(1-phenylethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-5-yl)imidazolidin-2-one
CID 18342784
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-7H-purin-8-one
CID 67123577
2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-8-amine
CID 71278163
7-Methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
CID 146275580
1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 162356161
9-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-8-N-phenylpurine-2,8-diamine
CID 71450044
N-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]acetamide
CID 71457188
7-Methyl-2-[(7-methylimidazo[1,2-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
CID 155537053
Bms 433771
CID 500516
4-[2-[(2-Oxo-3-prop-1-en-2-ylimidazo[4,5-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butanenitrile
CID 9951365

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The IUPAC name of 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one (CID 46880119) is 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOCC1.
What is the InChIKey of 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The InChIKey is WURORWMCWDGYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c24-17-20-13-9-18-16(22-10-19-12-3-1-2-4-14(12)22)21-15(13)23(17)11-5-7-25-8-6-11/h1-4,9-11H,5-8H2,(H,20,24).
What are the key properties of 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one has a molecular weight of 336.36 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one is sourced from PubChem (CID 46880119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).