2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

C56H51N17O9S2 — CID 123995766

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1.Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc3ccccc23)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccccc3)cs2)n(C)c1=O
InChIInChI=1S/C19H18N6O3S.C19H17N5O3.C18H16N6O3S/c1-11-4-6-12(7-5-11)13-9-29-18(21-13)22-14(26)8-25-10-20-16-15(25)17(27)24(3)19(28)23(16)2;1-22-17-16(18(26)23(2)19(22)27)24(11-20-17)10-15(25)21-14-9-5-7-12-6-3-4-8-13(12)14;1-22-15-14(16(26)23(2)18(22)27)24(10-19-15)8-13(25)21-17-20-12(9-28-17)11-6-4-3-5-7-11/h4-7,9-10H,8H2,1-3H3,(H,21,22,26);3-9,11H,10H2,1-2H3,(H,21,25);3-7,9-10H,8H2,1-2H3,(H,20,21,25)
InChIKeyIBXKRYVXOFKXIB-UHFFFAOYSA-N
MW1170.27 g/mol
LogP3.93
Rot. Bonds11

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 123995766) has the molecular formula C56H51N17O9S2 and a molecular weight of 1170.27 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID123995766
Molecular FormulaC56H51N17O9S2
Molecular Weight1170.27 g/mol
Exact Mass1169.35
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1.Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc3ccccc23)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccccc3)cs2)n(C)c1=O
InChIInChI=1S/C19H18N6O3S.C19H17N5O3.C18H16N6O3S/c1-11-4-6-12(7-5-11)13-9-29-18(21-13)22-14(26)8-25-10-20-16-15(25)17(27)24(3)19(28)23(16)2;1-22-17-16(18(26)23(2)19(22)27)24(11-20-17)10-15(25)21-14-9-5-7-12-6-3-4-8-13(12)14;1-22-15-14(16(26)23(2)18(22)27)24(10-19-15)8-13(25)21-17-20-12(9-28-17)11-6-4-3-5-7-11/h4-7,9-10H,8H2,1-3H3,(H,21,22,26);3-9,11H,10H2,1-2H3,(H,21,25);3-7,9-10H,8H2,1-2H3,(H,20,21,25)
InChIKeyIBXKRYVXOFKXIB-UHFFFAOYSA-N
XLogP3.93
TPSA298.54 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds11
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.27
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide with MolForge

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Related Compounds

2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-diethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide;2-[8-(dimethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxo-8-phenylpurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide;2-[1,3-dimethyl-2,6-dioxo-8-(trifluoromethyl)purin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide;2-(2,6-dioxo-3H-purin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide;N-[4-(1,3-thiazol-2-yl)phenyl]-2-(1,3,8-trimethyl-2,6-dioxopurin-7-yl)propanamide
CID 158591116
N-cyclooctyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-difluoro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylcyclohexyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]acetamide
CID 159999777
2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-diethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide;2-[8-(dimethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide;2-[1,3-dimethyl-2,6-dioxo-8-(trifluoromethyl)purin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide;1,3-dimethyl-8-phenyl-7-[2-(4-thiophen-3-ylanilino)ethyl]purine-2,6-dione;2-(2,6-dioxo-3H-purin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide;N-[4-(1,3-thiazol-2-yl)phenyl]-2-(1,3,8-trimethyl-2,6-dioxopurin-7-yl)propanamide
CID 160386005
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)acetamide
CID 24399493
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1-methyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]acetamide
CID 87687169
N-(6-butyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(N-propan-2-ylanilino)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 123398135
3-[[2-[3-[3-[5-[[2-[[3-[1,2-dimethyl-5-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamoylamino]imidazol-4-yl]phenyl]methyl]-4-phenyl-1,3-thiazol-5-yl]carbamoylamino]-1-methylimidazol-4-yl]phenyl]phenyl]imidazo[1,2-a]pyridin-3-yl]carbamoylamino]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 123445523
N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 123914944
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 124032330
2-[1-[[3-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-pyridinyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 135163496
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
2-[1-[[2-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide
CID 142385468

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 123995766) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is Cc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1.Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc3ccccc23)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccccc3)cs2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is IBXKRYVXOFKXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S.C19H17N5O3.C18H16N6O3S/c1-11-4-6-12(7-5-11)13-9-29-18(21-13)22-14(26)8-25-10-20-16-15(25)17(27)24(3)19(28)23(16)2;1-22-17-16(18(26)23(2)19(22)27)24(11-20-17)10-15(25)21-14-9-5-7-12-6-3-4-8-13(12)14;1-22-15-14(16(26)23(2)18(22)27)24(10-19-15)8-13(25)21-17-20-12(9-28-17)11-6-4-3-5-7-11/h4-7,9-10H,8H2,1-3H3,(H,21,22,26);3-9,11H,10H2,1-2H3,(H,21,25);3-7,9-10H,8H2,1-2H3,(H,20,21,25).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 1170.27 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 123995766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).