2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-imidazol-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridazin-3-ylphenyl)acetamide;4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]butanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-2-ylphenyl)acetamide;1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione

C116H108N36O18S3 — CID 158605529

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-imidazol-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridazin-3-ylphenyl)acetamide;4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]butanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-2-ylphenyl)acetamide;1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-imidazol-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridazin-3-ylphenyl)acetamide;4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]butanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-2-ylphenyl)acetamide;1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione (PubChem CID 158605529) has the molecular formula C116H108N36O18S3 and a molecular weight of 2390.57 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-imidazol-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridazin-3-ylphenyl)acetamide;4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]butanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-2-ylphenyl)acetamide;1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-imidazol-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridazin-3-ylphenyl)acetamide;4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]butanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-2-ylphenyl)acetamide;1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione
• PubChem CID: 158605529
• Molecular Formula: C116H108N36O18S3
• Molecular Weight: 2390.57 g/mol
• Exact Mass: 2388.78
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-imidazol-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridazin-3-ylphenyl)acetamide;4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]butanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-2-ylphenyl)acetamide;1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione
• SMILES: Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cccnn3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cccs3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-n3ccnc3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CCC(=O)Cc2ccc(-c3cccs3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CCCC(=O)Nc2ccc(-c3nccs3)cc2)n(C)c1=O
• InChI: InChI=1S/C21H20N4O3S.C20H20N6O3S.2C19H17N7O3.C19H17N5O3S.C18H17N7O3/c1-23-19-18(20(27)24(2)21(23)28)25(13-22-19)10-9-16(26)12-14-5-7-15(8-6-14)17-4-3-11-29-17;1-24-17-16(19(28)25(2)20(24)29)26(12-22-17)10-3-4-15(27)23-14-7-5-13(6-8-14)18-21-9-11-30-18;1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)22-13-7-5-12(6-8-13)14-4-3-9-21-23-14;1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12;1-22-17-16(18(26)23(2)19(22)27)24(11-20-17)10-15(25)21-13-7-5-12(6-8-13)14-4-3-9-28-14;1-22-16-15(17(27)23(2)18(22)28)25(11-20-16)9-14(26)21-12-3-5-13(6-4-12)24-8-7-19-10-24/h3-8,11,13H,9-10,12H2,1-2H3;5-9,11-12H,3-4,10H2,1-2H3,(H,23,27);3-9,11H,10H2,1-2H3,(H,22,27);3-9,11H,10H2,1-2H3,(H,21,23,27);3-9,11H,10H2,1-2H3,(H,21,25);3-8,10-11H,9H2,1-2H3,(H,21,26)
• InChIKey: HWEBOLPFBLUQPA-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 615.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 52
• Rotatable Bonds: 28
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2390.57
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	52

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-imidazol-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridazin-3-ylphenyl)acetamide;4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]butanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-2-ylphenyl)acetamide;1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione?

The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-imidazol-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridazin-3-ylphenyl)acetamide;4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]butanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-2-ylphenyl)acetamide;1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione (CID 158605529) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-imidazol-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridazin-3-ylphenyl)acetamide;4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]butanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-2-ylphenyl)acetamide;1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione.

What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-imidazol-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridazin-3-ylphenyl)acetamide;4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]butanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-2-ylphenyl)acetamide;1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione?

The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-imidazol-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridazin-3-ylphenyl)acetamide;4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]butanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-2-ylphenyl)acetamide;1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cccnn3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cccs3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-n3ccnc3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CCC(=O)Cc2ccc(-c3cccs3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CCCC(=O)Nc2ccc(-c3nccs3)cc2)n(C)c1=O.

What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-imidazol-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridazin-3-ylphenyl)acetamide;4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]butanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-2-ylphenyl)acetamide;1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione?

The InChIKey is HWEBOLPFBLUQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S.C20H20N6O3S.2C19H17N7O3.C19H17N5O3S.C18H17N7O3/c1-23-19-18(20(27)24(2)21(23)28)25(13-22-19)10-9-16(26)12-14-5-7-15(8-6-14)17-4-3-11-29-17;1-24-17-16(19(28)25(2)20(24)29)26(12-22-17)10-3-4-15(27)23-14-7-5-13(6-8-14)18-21-9-11-30-18;1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)22-13-7-5-12(6-8-13)14-4-3-9-21-23-14;1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12;1-22-17-16(18(26)23(2)19(22)27)24(11-20-17)10-15(25)21-13-7-5-12(6-8-13)14-4-3-9-28-14;1-22-16-15(17(27)23(2)18(22)28)25(11-20-16)9-14(26)21-12-3-5-13(6-4-12)24-8-7-19-10-24/h3-8,11,13H,9-10,12H2,1-2H3;5-9,11-12H,3-4,10H2,1-2H3,(H,23,27);3-9,11H,10H2,1-2H3,(H,22,27);3-9,11H,10H2,1-2H3,(H,21,23,27);3-9,11H,10H2,1-2H3,(H,21,25);3-8,10-11H,9H2,1-2H3,(H,21,26).

What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-imidazol-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridazin-3-ylphenyl)acetamide;4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]butanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-2-ylphenyl)acetamide;1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione?

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-imidazol-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridazin-3-ylphenyl)acetamide;4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]butanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-2-ylphenyl)acetamide;1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione has a molecular weight of 2390.57 g/mol, XLogP of 7.46, 28 rotatable bonds, 5 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-imidazol-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridazin-3-ylphenyl)acetamide;4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]butanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-2-ylphenyl)acetamide;1,3-dimethyl-7-[3-oxo-4-(4-thiophen-2-ylphenyl)butyl]purine-2,6-dione is sourced from PubChem (CID 158605529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).