9-(oxan-4-yl)-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one

C18H15F3N6O2 — CID 46880121

IUPAC9-(oxan-4-yl)-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccc(C(F)(F)F)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C18H15F3N6O2/c19-18(20,21)10-1-2-12-14(7-10)26(9-23-12)16-22-8-13-15(25-16)27(17(28)24-13)11-3-5-29-6-4-11/h1-2,7-9,11H,3-6H2,(H,24,28)
InChIKeyVVFYORVEGPBUFQ-UHFFFAOYSA-N
MW404.35 g/mol
LogP2.83
Rot. Bonds2

About 9-(oxan-4-yl)-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one

9-(oxan-4-yl)-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one (PubChem CID 46880121) has the molecular formula C18H15F3N6O2 and a molecular weight of 404.35 g/mol. Its IUPAC name is 9-(oxan-4-yl)-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one.

Molecular Properties

Compound Name9-(oxan-4-yl)-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one
PubChem CID46880121
Molecular FormulaC18H15F3N6O2
Molecular Weight404.35 g/mol
Exact Mass404.12
IUPAC Name9-(oxan-4-yl)-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccc(C(F)(F)F)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C18H15F3N6O2/c19-18(20,21)10-1-2-12-14(7-10)26(9-23-12)16-22-8-13-15(25-16)27(17(28)24-13)11-3-5-29-6-4-11/h1-2,7-9,11H,3-6H2,(H,24,28)
InChIKeyVVFYORVEGPBUFQ-UHFFFAOYSA-N
XLogP2.83
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

PF-4708671
CID 51371303
Gsk-3494245
CID 126571915
Bay-985
CID 145925685
3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}-1-oxan-4-ylurea
CID 135909515
(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-phenylethyl]-7H-purin-8-one
CID 54754557
(4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 90454349
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 124114481
CID 130363544
CID 130363544
7-Methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
CID 146275580
7-Methyl-2-[(7-methylquinazolin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
CID 146275588
CID 153354202
CID 153354202

Frequently Asked Questions

What is the IUPAC name of 9-(oxan-4-yl)-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one?
The IUPAC name of 9-(oxan-4-yl)-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one (CID 46880121) is 9-(oxan-4-yl)-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one.
What is the SMILES notation for 9-(oxan-4-yl)-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one?
The canonical SMILES for 9-(oxan-4-yl)-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4ccc(C(F)(F)F)cc43)nc2n1C1CCOCC1.
What is the InChIKey of 9-(oxan-4-yl)-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one?
The InChIKey is VVFYORVEGPBUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O2/c19-18(20,21)10-1-2-12-14(7-10)26(9-23-12)16-22-8-13-15(25-16)27(17(28)24-13)11-3-5-29-6-4-11/h1-2,7-9,11H,3-6H2,(H,24,28).
What are the key properties of 9-(oxan-4-yl)-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one?
9-(oxan-4-yl)-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one has a molecular weight of 404.35 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxan-4-yl)-2-[6-(trifluoromethyl)benzimidazol-1-yl]-7H-purin-8-one is sourced from PubChem (CID 46880121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).