7-(pyridin-3-ylmethyl)-2-[5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]-9H-purin-8-one

C20H12F3N7O2 — CID 11951399

IUPAC7-(pyridin-3-ylmethyl)-2-[5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]-9H-purin-8-one
SMILESO=C(c1ccc2c(c1)ncn2-c1ncc2c(n1)[nH]c(=O)n2Cc1cccnc1)C(F)(F)F
InChIInChI=1S/C20H12F3N7O2/c21-20(22,23)16(31)12-3-4-14-13(6-12)26-10-30(14)18-25-8-15-17(27-18)28-19(32)29(15)9-11-2-1-5-24-7-11/h1-8,10H,9H2,(H,25,27,28,32)
InChIKeyZCAFKMJRONCEBZ-UHFFFAOYSA-N
MW439.36 g/mol
LogP2.65
Rot. Bonds4

About 7-(pyridin-3-ylmethyl)-2-[5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]-9H-purin-8-one

7-(pyridin-3-ylmethyl)-2-[5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]-9H-purin-8-one (PubChem CID 11951399) has the molecular formula C20H12F3N7O2 and a molecular weight of 439.36 g/mol. Its IUPAC name is 7-(pyridin-3-ylmethyl)-2-[5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]-9H-purin-8-one.

Molecular Properties

Compound Name7-(pyridin-3-ylmethyl)-2-[5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]-9H-purin-8-one
PubChem CID11951399
Molecular FormulaC20H12F3N7O2
Molecular Weight439.36 g/mol
Exact Mass439.10
IUPAC Name7-(pyridin-3-ylmethyl)-2-[5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]-9H-purin-8-one
SMILESO=C(c1ccc2c(c1)ncn2-c1ncc2c(n1)[nH]c(=O)n2Cc1cccnc1)C(F)(F)F
InChIInChI=1S/C20H12F3N7O2/c21-20(22,23)16(31)12-3-4-14-13(6-12)26-10-30(14)18-25-8-15-17(27-18)28-19(32)29(15)9-11-2-1-5-24-7-11/h1-8,10H,9H2,(H,25,27,28,32)
InChIKeyZCAFKMJRONCEBZ-UHFFFAOYSA-N
XLogP2.65
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one
CID 59726930
9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)-4,5-dihydrobenzimidazol-1-yl]-7H-purin-8-one
CID 143306636
1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 59846395
N-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide
CID 67011613
1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 67012284
1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 11259761
2-(5-isocyanobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one
CID 59846493
2-[3-[(2-oxo-3H-benzimidazol-1-yl)methyl]phenyl]-N-pyridin-3-ylacetamide
CID 166828786
methyl 1-methyl-2,4-dioxo-3-(pyridin-3-ylmethyl)quinazoline-6-carboxylate
CID 174470959
4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 17221226
1-[4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 11751247
6-chloro-1-(2-pyridin-3-ylethyl)-3H-imidazo[4,5-b]pyridin-2-one
CID 25093973

Frequently Asked Questions

What is the IUPAC name of 7-(pyridin-3-ylmethyl)-2-[5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]-9H-purin-8-one?
The IUPAC name of 7-(pyridin-3-ylmethyl)-2-[5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]-9H-purin-8-one (CID 11951399) is 7-(pyridin-3-ylmethyl)-2-[5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]-9H-purin-8-one.
What is the SMILES notation for 7-(pyridin-3-ylmethyl)-2-[5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]-9H-purin-8-one?
The canonical SMILES for 7-(pyridin-3-ylmethyl)-2-[5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]-9H-purin-8-one is O=C(c1ccc2c(c1)ncn2-c1ncc2c(n1)[nH]c(=O)n2Cc1cccnc1)C(F)(F)F.
What is the InChIKey of 7-(pyridin-3-ylmethyl)-2-[5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]-9H-purin-8-one?
The InChIKey is ZCAFKMJRONCEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N7O2/c21-20(22,23)16(31)12-3-4-14-13(6-12)26-10-30(14)18-25-8-15-17(27-18)28-19(32)29(15)9-11-2-1-5-24-7-11/h1-8,10H,9H2,(H,25,27,28,32).
What are the key properties of 7-(pyridin-3-ylmethyl)-2-[5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]-9H-purin-8-one?
7-(pyridin-3-ylmethyl)-2-[5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]-9H-purin-8-one has a molecular weight of 439.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyridin-3-ylmethyl)-2-[5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]-9H-purin-8-one is sourced from PubChem (CID 11951399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).