9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one

C57H50N12O3 — CID 160906762

IUPAC9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccc4cnoc34)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccc4ncnn34)cc1)c(=O)n2C
InChIInChI=1S/C29H25N5O2.C28H25N7O/c1-18(2)22-8-4-5-9-24(22)27-30-16-25-28(32-27)34(29(35)33(25)3)17-19-11-13-20(14-12-19)23-10-6-7-21-15-31-36-26(21)23;1-18(2)21-7-4-5-8-22(21)26-29-15-24-27(32-26)34(28(36)33(24)3)16-19-11-13-20(14-12-19)23-9-6-10-25-30-17-31-35(23)25/h4-16,18H,17H2,1-3H3;4-15,17-18H,16H2,1-3H3
InChIKeySQGBJZWTJZUAFN-UHFFFAOYSA-N
MW951.11 g/mol
LogP10.46
Rot. Bonds10

About 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one

9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one (PubChem CID 160906762) has the molecular formula C57H50N12O3 and a molecular weight of 951.11 g/mol. Its IUPAC name is 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one.

Molecular Properties

Compound Name9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one
PubChem CID160906762
Molecular FormulaC57H50N12O3
Molecular Weight951.11 g/mol
Exact Mass950.41
IUPAC Name9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccc4cnoc34)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccc4ncnn34)cc1)c(=O)n2C
InChIInChI=1S/C29H25N5O2.C28H25N7O/c1-18(2)22-8-4-5-9-24(22)27-30-16-25-28(32-27)34(29(35)33(25)3)17-19-11-13-20(14-12-19)23-10-6-7-21-15-31-36-26(21)23;1-18(2)21-7-4-5-8-22(21)26-29-15-24-27(32-26)34(28(36)33(24)3)16-19-11-13-20(14-12-19)23-9-6-10-25-30-17-31-35(23)25/h4-16,18H,17H2,1-3H3;4-15,17-18H,16H2,1-3H3
InChIKeySQGBJZWTJZUAFN-UHFFFAOYSA-N
XLogP10.46
TPSA161.64 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.11
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one with MolForge

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Related Compounds

9-(4-(Benzo[d]isoxazol-7-yl)benzyl)-2-(2-
CID 129140285
N-((3-amino-5,7-dimethylbenzo[d]isoxazol-6-yl)methyl)-1-((6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl)-1H-pyrazole-4-carboxamide
CID 156152104
4-[3-(3-amino-1,2-benzoxazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 134158161
10-[2-[4-[2-Fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 16129437
10-[2-[4-(6-Fluoro-3-methyl-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 16129441
3,5-Dimethyl-4-[2-methyl-5-[6-[2-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]phenyl]-1,2-oxazole
CID 67982599
6-[(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[5-[8-fluoro-3-[(1R)-1-(5-oxo-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazol-3-yl]propyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one
CID 129157606
1-[1-[1-[[2-[7-acetyl-1-[1-[[2-[7-acetyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-1-methylindazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]methyl]-2-(1-methylpyrazol-3-yl)pyrrolo[2,3-b]pyridin-4-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]methyl]-6-fluoro-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-cyclopropyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]ethanone
CID 139543540
6-[(1S)-3-[5-[8-fluoro-3-[(1S)-1-(5-oxo-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazol-3-yl]-1-[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one
CID 143835101
7-(2-Imidazo[1,2-b]pyridazin-3-ylethynyl)-3,6-dimethyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;methane
CID 157216729
7-(2-Imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;methane
CID 157732288
7-(2-Cinnolin-3-ylethynyl)-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-phthalazin-6-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-quinazolin-7-ylethynyl)-1,2-benzoxazole
CID 157948128

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one?
The IUPAC name of 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one (CID 160906762) is 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one.
What is the SMILES notation for 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one?
The canonical SMILES for 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccc4cnoc34)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccc4ncnn34)cc1)c(=O)n2C.
What is the InChIKey of 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one?
The InChIKey is SQGBJZWTJZUAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2.C28H25N7O/c1-18(2)22-8-4-5-9-24(22)27-30-16-25-28(32-27)34(29(35)33(25)3)17-19-11-13-20(14-12-19)23-10-6-7-21-15-31-36-26(21)23;1-18(2)21-7-4-5-8-22(21)26-29-15-24-27(32-26)34(28(36)33(24)3)16-19-11-13-20(14-12-19)23-9-6-10-25-30-17-31-35(23)25/h4-16,18H,17H2,1-3H3;4-15,17-18H,16H2,1-3H3.
What are the key properties of 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one?
9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one has a molecular weight of 951.11 g/mol, XLogP of 10.46, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one is sourced from PubChem (CID 160906762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).