2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(4-fluorophenyl)-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-phenyl-1,2-oxazol-5-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(1,3-thiazol-2-yl)-2-pyridinyl]acetamide;methyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]benzoate

C114H107FN38O22S — CID 158404330

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(4-fluorophenyl)-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-phenyl-1,2-oxazol-5-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(1,3-thiazol-2-yl)-2-pyridinyl]acetamide;methyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]benzoate

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(4-fluorophenyl)-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-phenyl-1,2-oxazol-5-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(1,3-thiazol-2-yl)-2-pyridinyl]acetamide;methyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]benzoate (PubChem CID 158404330) has the molecular formula C114H107FN38O22S and a molecular weight of 2412.42 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(4-fluorophenyl)-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-phenyl-1,2-oxazol-5-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(1,3-thiazol-2-yl)-2-pyridinyl]acetamide;methyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]benzoate.

Molecular Properties

• Compound Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(4-fluorophenyl)-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-phenyl-1,2-oxazol-5-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(1,3-thiazol-2-yl)-2-pyridinyl]acetamide;methyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]benzoate
• PubChem CID: 158404330
• Molecular Formula: C114H107FN38O22S
• Molecular Weight: 2412.42 g/mol
• Exact Mass: 2410.81
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(4-fluorophenyl)-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-phenyl-1,2-oxazol-5-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(1,3-thiazol-2-yl)-2-pyridinyl]acetamide;methyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)cc1.Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(-c3ccccc3)no2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccc(F)cc3)cn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cnco3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3nccs3)cn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCNCC3)cn2)n(C)c1=O
• InChI: InChI=1S/C23H21N5O5.C20H17FN6O3.C18H22N8O3.2C18H16N6O4.C17H15N7O3S/c1-26-20-19(21(30)27(2)23(26)32)28(13-24-20)12-18(29)25-17-10-8-15(9-11-17)14-4-6-16(7-5-14)22(31)33-3;1-25-18-17(19(29)26(2)20(25)30)27(11-23-18)10-16(28)24-15-8-5-13(9-22-15)12-3-6-14(21)7-4-12;1-23-16-15(17(28)24(2)18(23)29)26(11-21-16)10-14(27)22-13-4-3-12(9-20-13)25-7-5-19-6-8-25;1-22-16-15(17(26)23(2)18(22)27)24(9-20-16)8-14(25)21-12-5-3-11(4-6-12)13-7-19-10-28-13;1-22-16-15(17(26)23(2)18(22)27)24(10-19-16)9-13(25)20-14-8-12(21-28-14)11-6-4-3-5-7-11;1-22-14-13(16(26)23(2)17(22)27)24(9-20-14)8-12(25)21-11-4-3-10(7-19-11)15-18-5-6-28-15/h4-11,13H,12H2,1-3H3,(H,25,29);3-9,11H,10H2,1-2H3,(H,22,24,28);3-4,9,11,19H,5-8,10H2,1-2H3,(H,20,22,27);3-7,9-10H,8H2,1-2H3,(H,21,25);3-8,10H,9H2,1-2H3,(H,20,25);3-7,9H,8H2,1-2H3,(H,19,21,25)
• InChIKey: GYMKIUIMDKDOAS-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 690.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 55
• Rotatable Bonds: 25
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2412.42
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	55

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(4-fluorophenyl)-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-phenyl-1,2-oxazol-5-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(1,3-thiazol-2-yl)-2-pyridinyl]acetamide;methyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]benzoate?

The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(4-fluorophenyl)-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-phenyl-1,2-oxazol-5-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(1,3-thiazol-2-yl)-2-pyridinyl]acetamide;methyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]benzoate (CID 158404330) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(4-fluorophenyl)-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-phenyl-1,2-oxazol-5-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(1,3-thiazol-2-yl)-2-pyridinyl]acetamide;methyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]benzoate.

What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(4-fluorophenyl)-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-phenyl-1,2-oxazol-5-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(1,3-thiazol-2-yl)-2-pyridinyl]acetamide;methyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]benzoate?

The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(4-fluorophenyl)-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-phenyl-1,2-oxazol-5-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(1,3-thiazol-2-yl)-2-pyridinyl]acetamide;methyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)cc1.Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(-c3ccccc3)no2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccc(F)cc3)cn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cnco3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3nccs3)cn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCNCC3)cn2)n(C)c1=O.

What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(4-fluorophenyl)-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-phenyl-1,2-oxazol-5-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(1,3-thiazol-2-yl)-2-pyridinyl]acetamide;methyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]benzoate?

The InChIKey is GYMKIUIMDKDOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5.C20H17FN6O3.C18H22N8O3.2C18H16N6O4.C17H15N7O3S/c1-26-20-19(21(30)27(2)23(26)32)28(13-24-20)12-18(29)25-17-10-8-15(9-11-17)14-4-6-16(7-5-14)22(31)33-3;1-25-18-17(19(29)26(2)20(25)30)27(11-23-18)10-16(28)24-15-8-5-13(9-22-15)12-3-6-14(21)7-4-12;1-23-16-15(17(28)24(2)18(23)29)26(11-21-16)10-14(27)22-13-4-3-12(9-20-13)25-7-5-19-6-8-25;1-22-16-15(17(26)23(2)18(22)27)24(9-20-16)8-14(25)21-12-5-3-11(4-6-12)13-7-19-10-28-13;1-22-16-15(17(26)23(2)18(22)27)24(10-19-16)9-13(25)20-14-8-12(21-28-14)11-6-4-3-5-7-11;1-22-14-13(16(26)23(2)17(22)27)24(9-20-14)8-12(25)21-11-4-3-10(7-19-11)15-18-5-6-28-15/h4-11,13H,12H2,1-3H3,(H,25,29);3-9,11H,10H2,1-2H3,(H,22,24,28);3-4,9,11,19H,5-8,10H2,1-2H3,(H,20,22,27);3-7,9-10H,8H2,1-2H3,(H,21,25);3-8,10H,9H2,1-2H3,(H,20,25);3-7,9H,8H2,1-2H3,(H,19,21,25).

What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(4-fluorophenyl)-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-phenyl-1,2-oxazol-5-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(1,3-thiazol-2-yl)-2-pyridinyl]acetamide;methyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]benzoate?

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(4-fluorophenyl)-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-phenyl-1,2-oxazol-5-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(1,3-thiazol-2-yl)-2-pyridinyl]acetamide;methyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]benzoate has a molecular weight of 2412.42 g/mol, XLogP of 3.72, 25 rotatable bonds, 7 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(4-fluorophenyl)-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-phenyl-1,2-oxazol-5-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(1,3-thiazol-2-yl)-2-pyridinyl]acetamide;methyl 4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]benzoate is sourced from PubChem (CID 158404330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).