N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(4-cyclopentylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate

C112H123F2N31O22 — CID 160871915

About N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(4-cyclopentylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate

N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(4-cyclopentylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate (PubChem CID 160871915) has the molecular formula C112H123F2N31O22 and a molecular weight of 2293.41 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(4-cyclopentylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate.

Molecular Properties

• Compound Name: N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(4-cyclopentylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
• PubChem CID: 160871915
• Molecular Formula: C112H123F2N31O22
• Molecular Weight: 2293.41 g/mol
• Exact Mass: 2291.94
• IUPAC Name: N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(4-cyclopentylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1cc(F)cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(F)c1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(C3CCCC3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCCCCC3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)n(C)c1=O
• InChI: InChI=1S/C21H26N6O3.C21H23N5O5.C20H23N5O3.C18H19N5O5.2C16H16FN5O3/c1-24-19-18(20(29)25(2)21(24)30)27(14-22-19)13-17(28)23-15-7-9-16(10-8-15)26-11-5-3-4-6-12-26;1-24-18-17(19(28)25(2)20(24)29)26(12-22-18)11-16(27)23-13-6-7-14-15(10-13)31-21(30-14)8-4-3-5-9-21;1-23-18-17(19(27)24(2)20(23)28)25(12-21-18)11-16(26)22-15-9-7-14(8-10-15)13-5-3-4-6-13;1-4-28-17(26)11-5-7-12(8-6-11)20-13(24)9-23-10-19-15-14(23)16(25)22(3)18(27)21(15)2;1-9-4-10(17)6-11(5-9)19-12(23)7-22-8-18-14-13(22)15(24)21(3)16(25)20(14)2;1-9-4-5-11(10(17)6-9)19-12(23)7-22-8-18-14-13(22)15(24)21(3)16(25)20(14)2/h7-10,14H,3-6,11-13H2,1-2H3,(H,23,28);6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,23,27);7-10,12-13H,3-6,11H2,1-2H3,(H,22,26);5-8,10H,4,9H2,1-3H3,(H,20,24);2*4-6,8H,7H2,1-3H3,(H,19,23)
• InChIKey: SLWGLWVCOYJXMK-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 593.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 47
• Rotatable Bonds: 22
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2293.41
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(4-cyclopentylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?

The IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(4-cyclopentylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate (CID 160871915) is N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(4-cyclopentylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate.

What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(4-cyclopentylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?

The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(4-cyclopentylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1cc(F)cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(F)c1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(C3CCCC3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCCCCC3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)n(C)c1=O.

What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(4-cyclopentylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?

The InChIKey is SLWGLWVCOYJXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3.C21H23N5O5.C20H23N5O3.C18H19N5O5.2C16H16FN5O3/c1-24-19-18(20(29)25(2)21(24)30)27(14-22-19)13-17(28)23-15-7-9-16(10-8-15)26-11-5-3-4-6-12-26;1-24-18-17(19(28)25(2)20(24)29)26(12-22-18)11-16(27)23-13-6-7-14-15(10-13)31-21(30-14)8-4-3-5-9-21;1-23-18-17(19(27)24(2)20(23)28)25(12-21-18)11-16(26)22-15-9-7-14(8-10-15)13-5-3-4-6-13;1-4-28-17(26)11-5-7-12(8-6-11)20-13(24)9-23-10-19-15-14(23)16(25)22(3)18(27)21(15)2;1-9-4-10(17)6-11(5-9)19-12(23)7-22-8-18-14-13(22)15(24)21(3)16(25)20(14)2;1-9-4-5-11(10(17)6-9)19-12(23)7-22-8-18-14-13(22)15(24)21(3)16(25)20(14)2/h7-10,14H,3-6,11-13H2,1-2H3,(H,23,28);6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,23,27);7-10,12-13H,3-6,11H2,1-2H3,(H,22,26);5-8,10H,4,9H2,1-3H3,(H,20,24);2*4-6,8H,7H2,1-3H3,(H,19,23).

What are the key properties of N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(4-cyclopentylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?

N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(4-cyclopentylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate has a molecular weight of 2293.41 g/mol, XLogP of 5.98, 22 rotatable bonds, 6 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(4-cyclopentylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate is sourced from PubChem (CID 160871915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).