2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenyl-3-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide;molecular hydrogen

C38H38N12O6S — CID 142385462

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenyl-3-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide;molecular hydrogen
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3nccs3)cc2)n(C)c1=O.[H][H].[H][H]
InChIInChI=1S/C20H18N6O3.C18H16N6O3S.2H2/c1-24-18-17(19(28)25(2)20(24)29)26(12-22-18)11-16(27)23-14-8-9-15(21-10-14)13-6-4-3-5-7-13;1-22-15-14(17(26)23(2)18(22)27)24(10-20-15)9-13(25)21-12-5-3-11(4-6-12)16-19-7-8-28-16;;/h3-10,12H,11H2,1-2H3,(H,23,27);3-8,10H,9H2,1-2H3,(H,21,25);2*1H
InChIKeyNOCJVBNQLCBRLW-UHFFFAOYSA-N
MW790.87 g/mol
LogP2.82
Rot. Bonds8

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenyl-3-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide;molecular hydrogen

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenyl-3-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide;molecular hydrogen (PubChem CID 142385462) has the molecular formula C38H38N12O6S and a molecular weight of 790.87 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenyl-3-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide;molecular hydrogen.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenyl-3-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide;molecular hydrogen
PubChem CID142385462
Molecular FormulaC38H38N12O6S
Molecular Weight790.87 g/mol
Exact Mass790.28
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenyl-3-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide;molecular hydrogen
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3nccs3)cc2)n(C)c1=O.[H][H].[H][H]
InChIInChI=1S/C20H18N6O3.C18H16N6O3S.2H2/c1-24-18-17(19(28)25(2)20(24)29)26(12-22-18)11-16(27)23-14-8-9-15(21-10-14)13-6-4-3-5-7-13;1-22-15-14(17(26)23(2)18(22)27)24(10-20-15)9-13(25)21-12-5-3-11(4-6-12)16-19-7-8-28-16;;/h3-10,12H,11H2,1-2H3,(H,23,27);3-8,10H,9H2,1-2H3,(H,21,25);2*1H
InChIKeyNOCJVBNQLCBRLW-UHFFFAOYSA-N
XLogP2.82
TPSA207.62 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.87
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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Related Compounds

6-pyridin-2-yl-N-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridine-2-carboxamide
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2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
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3-methyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-7-(1,3-thiazol-5-ylmethyl)purine-2,6-dione
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CID 141750310
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]propyl]purine-2,6-dione
CID 141750311
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CID 71679798
N-(6-(1-(1-(2-amino-2-oxoethyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-4-methyl-2-(pyridin-3-yl) thiazole-5-carboxamide
CID 76282083
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-9H-purin-9-yl)acetamide
CID 1017396
2,4-dimethyl-1,3-dioxo-N-[4-(1,3-thiazol-2-yl)phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrrole-8-carboxamide
CID 137661947
US9670204, 27 N-(1-(2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazin-1-yl)acetoyl)pyrrolidin-3-yl)acetamide
CID 78427904
N-(6-(2-(4-fluorophenyl) imidazo[1,2-a]pyridin-3-yl) imidazo[1,2-b]pyridazin-2-yl)-2-(pyridin-4-yl)thiazole-4-carboxamide
CID 118538788

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenyl-3-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide;molecular hydrogen?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenyl-3-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide;molecular hydrogen (CID 142385462) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenyl-3-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide;molecular hydrogen.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenyl-3-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide;molecular hydrogen?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenyl-3-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide;molecular hydrogen is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3nccs3)cc2)n(C)c1=O.[H][H].[H][H].
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenyl-3-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide;molecular hydrogen?
The InChIKey is NOCJVBNQLCBRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3.C18H16N6O3S.2H2/c1-24-18-17(19(28)25(2)20(24)29)26(12-22-18)11-16(27)23-14-8-9-15(21-10-14)13-6-4-3-5-7-13;1-22-15-14(17(26)23(2)18(22)27)24(10-20-15)9-13(25)21-12-5-3-11(4-6-12)16-19-7-8-28-16;;/h3-10,12H,11H2,1-2H3,(H,23,27);3-8,10H,9H2,1-2H3,(H,21,25);2*1H.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenyl-3-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide;molecular hydrogen?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenyl-3-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide;molecular hydrogen has a molecular weight of 790.87 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenyl-3-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide;molecular hydrogen is sourced from PubChem (CID 142385462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).