2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide

C43H41N11O7 — CID 158189818

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1-c1ccccc1.Cc1cc(-c2ccncc2)ccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H21N5O4.C21H20N6O3/c1-25-20-19(21(29)26(2)22(25)30)27(13-23-20)12-18(28)24-15-9-10-16(17(11-15)31-3)14-7-5-4-6-8-14;1-13-10-15(14-6-8-22-9-7-14)4-5-16(13)24-17(28)11-27-12-23-19-18(27)20(29)26(3)21(30)25(19)2/h4-11,13H,12H2,1-3H3,(H,24,28);4-10,12H,11H2,1-3H3,(H,24,28)
InChIKeyFZPKZIKZOXOPKU-UHFFFAOYSA-N
MW823.87 g/mol
LogP3.19
Rot. Bonds9

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide (PubChem CID 158189818) has the molecular formula C43H41N11O7 and a molecular weight of 823.87 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide
PubChem CID158189818
Molecular FormulaC43H41N11O7
Molecular Weight823.87 g/mol
Exact Mass823.32
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1-c1ccccc1.Cc1cc(-c2ccncc2)ccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H21N5O4.C21H20N6O3/c1-25-20-19(21(29)26(2)22(25)30)27(13-23-20)12-18(28)24-15-9-10-16(17(11-15)31-3)14-7-5-4-6-8-14;1-13-10-15(14-6-8-22-9-7-14)4-5-16(13)24-17(28)11-27-12-23-19-18(27)20(29)26(3)21(30)25(19)2/h4-11,13H,12H2,1-3H3,(H,24,28);4-10,12H,11H2,1-3H3,(H,24,28)
InChIKeyFZPKZIKZOXOPKU-UHFFFAOYSA-N
XLogP3.19
TPSA203.96 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.87
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide with MolForge

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Related Compounds

9-(2,6-Dimethylphenyl)-4-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11421633
(2S)-N-[5-[2-(2-methoxy-4-pyridinyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide
CID 118863002
(2S)-N-[5-[2-(6-methoxy-3-pyridinyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide
CID 118863011
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 3976160
(4-(1H-benzo[d]imidazol-2-yl)piperazin-1-yl)(1-(3-methoxyphenyl)-2-p-tolyl-1H-imidazol-4-yl)methanone
CID 44578399
N-[(4-methoxyphenyl)methyl]-6-quinolin-6-ylimidazo[1,2-a]pyridine-3-carboxamide
CID 164613436
N-[(1S)-1-(4-methoxyphenyl)ethyl]-6-quinolin-6-ylimidazo[1,2-a]pyridine-3-carboxamide
CID 164624196
N-[(1R)-1-(4-methoxyphenyl)ethyl]-6-quinolin-6-ylimidazo[1,2-a]pyridine-3-carboxamide
CID 164628072
1-(2-fluoro-4-methoxyphenyl)-2-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16190501
5-[[(1R,2S)-2-aminocyclohexyl]amino]-7-[3-methoxy-4-(3-methylphenyl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide
CID 131954264
1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-N-[(2-methoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
CID 132457386
8-[2-(1H-indol-3-yl)ethylamino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 177374187

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide (CID 158189818) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide is COc1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1-c1ccccc1.Cc1cc(-c2ccncc2)ccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide?
The InChIKey is FZPKZIKZOXOPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4.C21H20N6O3/c1-25-20-19(21(29)26(2)22(25)30)27(13-23-20)12-18(28)24-15-9-10-16(17(11-15)31-3)14-7-5-4-6-8-14;1-13-10-15(14-6-8-22-9-7-14)4-5-16(13)24-17(28)11-27-12-23-19-18(27)20(29)26(3)21(30)25(19)2/h4-11,13H,12H2,1-3H3,(H,24,28);4-10,12H,11H2,1-3H3,(H,24,28).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide has a molecular weight of 823.87 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide is sourced from PubChem (CID 158189818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).