9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one

C19H12F3N7O2 — CID 59726930

IUPAC9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccc(OC(F)(F)F)cc43)nc2n1Cc1cccnc1
InChIInChI=1S/C19H12F3N7O2/c20-19(21,22)31-12-3-4-13-15(6-12)29(10-25-13)17-24-8-14-16(27-17)28(18(30)26-14)9-11-2-1-5-23-7-11/h1-8,10H,9H2,(H,26,30)
InChIKeyTUXICSKMEUFJMC-UHFFFAOYSA-N
MW427.35 g/mol
LogP2.80
Rot. Bonds4

About 9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one

9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one (PubChem CID 59726930) has the molecular formula C19H12F3N7O2 and a molecular weight of 427.35 g/mol. Its IUPAC name is 9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one.

Molecular Properties

Compound Name9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one
PubChem CID59726930
Molecular FormulaC19H12F3N7O2
Molecular Weight427.35 g/mol
Exact Mass427.10
IUPAC Name9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccc(OC(F)(F)F)cc43)nc2n1Cc1cccnc1
InChIInChI=1S/C19H12F3N7O2/c20-19(21,22)31-12-3-4-13-15(6-12)29(10-25-13)17-24-8-14-16(27-17)28(18(30)26-14)9-11-2-1-5-23-7-11/h1-8,10H,9H2,(H,26,30)
InChIKeyTUXICSKMEUFJMC-UHFFFAOYSA-N
XLogP2.80
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)-4,5-dihydrobenzimidazol-1-yl]-7H-purin-8-one
CID 143306636
2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one
CID 146309189
7-(pyridin-3-ylmethyl)-2-[5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]-9H-purin-8-one
CID 11951399
1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 59846395
5-(pyridin-3-ylmethyl)-8-(trifluoromethoxy)imidazo[1,5-a]quinoxalin-4-one
CID 171355597
9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one
CID 59846356
3-[9-[(2-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 70798208
9-[(3-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;1-[9-[(3-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 158001228
9-benzyl-2-pyridin-3-yl-7H-purin-8-one
CID 141219426
4-amino-5-methyl-3-(pyridin-3-ylmethyl)-1H-imidazol-2-one;ethane;N-[1-(6-methoxybenzimidazol-1-yl)ethenyl]methanimine;N-methylmethanimine
CID 143306770
1-(4-isothiocyanato-5-nitropyrimidin-2-yl)-6-(trifluoromethoxy)benzimidazole
CID 162584522
2-(5-isocyanobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one
CID 59846493

Frequently Asked Questions

What is the IUPAC name of 9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one?
The IUPAC name of 9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one (CID 59726930) is 9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one.
What is the SMILES notation for 9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one?
The canonical SMILES for 9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4ccc(OC(F)(F)F)cc43)nc2n1Cc1cccnc1.
What is the InChIKey of 9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one?
The InChIKey is TUXICSKMEUFJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N7O2/c20-19(21,22)31-12-3-4-13-15(6-12)29(10-25-13)17-24-8-14-16(27-17)28(18(30)26-14)9-11-2-1-5-23-7-11/h1-8,10H,9H2,(H,26,30).
What are the key properties of 9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one?
9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one has a molecular weight of 427.35 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one is sourced from PubChem (CID 59726930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).