N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-benzylsulfanylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-(3-methylphenyl)benzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(thiophen-2-yl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide

C126H132N34O19S3 — CID 158992549

About N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-benzylsulfanylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-(3-methylphenyl)benzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(thiophen-2-yl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide

N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-benzylsulfanylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-(3-methylphenyl)benzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(thiophen-2-yl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 158992549) has the molecular formula C126H132N34O19S3 and a molecular weight of 2522.86 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-benzylsulfanylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-(3-methylphenyl)benzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(thiophen-2-yl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-benzylsulfanylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-(3-methylphenyl)benzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(thiophen-2-yl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide
• PubChem CID: 158992549
• Molecular Formula: C126H132N34O19S3
• Molecular Weight: 2522.86 g/mol
• Exact Mass: 2520.96
• IUPAC Name: N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-benzylsulfanylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-(3-methylphenyl)benzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(thiophen-2-yl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)c2ccccc2NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.Cc1nc(-c2ccc(CCNC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)cs1.Cn1c(=O)c2c(ncn2CC(=O)NC(c2ccccc2)c2cccs2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCCCCC3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2N2CCCC2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2SCc2ccccc2)n(C)c1=O
• InChI: InChI=1S/C23H22N6O4.C22H21N5O3S.C21H22N6O3S.C21H26N6O3.C20H19N5O3S.C19H22N6O3/c1-14-7-6-8-15(11-14)25-21(31)16-9-4-5-10-17(16)26-18(30)12-29-13-24-20-19(29)22(32)28(3)23(33)27(20)2;1-25-20-19(21(29)26(2)22(25)30)27(14-23-20)12-18(28)24-16-10-6-7-11-17(16)31-13-15-8-4-3-5-9-15;1-13-24-16(11-31-13)15-6-4-14(5-7-15)8-9-22-17(28)10-27-12-23-19-18(27)20(29)26(3)21(30)25(19)2;1-24-19-18(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;1-23-18-17(19(27)24(2)20(23)28)25(12-21-18)11-15(26)22-16(14-9-6-10-29-14)13-7-4-3-5-8-13;1-22-17-16(18(27)23(2)19(22)28)25(12-20-17)11-15(26)21-13-7-3-4-8-14(13)24-9-5-6-10-24/h4-11,13H,12H2,1-3H3,(H,25,31)(H,26,30);3-11,14H,12-13H2,1-2H3,(H,24,28);4-7,11-12H,8-10H2,1-3H3,(H,22,28);7-10,14H,3-6,11-13H2,1-2H3,(H,23,28);3-10,12,16H,11H2,1-2H3,(H,22,26);3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,21,26)
• InChIKey: JQIMGEYNYZNFJN-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 593.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 49
• Rotatable Bonds: 30
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2522.86
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	49

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-(2-benzylsulfanylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-(3-methylphenyl)benzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(thiophen-2-yl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide?

The IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-benzylsulfanylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-(3-methylphenyl)benzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(thiophen-2-yl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide (CID 158992549) is N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-benzylsulfanylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-(3-methylphenyl)benzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(thiophen-2-yl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide.

What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-benzylsulfanylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-(3-methylphenyl)benzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(thiophen-2-yl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide?

The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-benzylsulfanylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-(3-methylphenyl)benzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(thiophen-2-yl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide is Cc1cccc(NC(=O)c2ccccc2NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.Cc1nc(-c2ccc(CCNC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)cs1.Cn1c(=O)c2c(ncn2CC(=O)NC(c2ccccc2)c2cccs2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCCCCC3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2N2CCCC2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2SCc2ccccc2)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-(2-benzylsulfanylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-(3-methylphenyl)benzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(thiophen-2-yl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide?

The InChIKey is JQIMGEYNYZNFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4.C22H21N5O3S.C21H22N6O3S.C21H26N6O3.C20H19N5O3S.C19H22N6O3/c1-14-7-6-8-15(11-14)25-21(31)16-9-4-5-10-17(16)26-18(30)12-29-13-24-20-19(29)22(32)28(3)23(33)27(20)2;1-25-20-19(21(29)26(2)22(25)30)27(14-23-20)12-18(28)24-16-10-6-7-11-17(16)31-13-15-8-4-3-5-9-15;1-13-24-16(11-31-13)15-6-4-14(5-7-15)8-9-22-17(28)10-27-12-23-19-18(27)20(29)26(3)21(30)25(19)2;1-24-19-18(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;1-23-18-17(19(27)24(2)20(23)28)25(12-21-18)11-15(26)22-16(14-9-6-10-29-14)13-7-4-3-5-8-13;1-22-17-16(18(27)23(2)19(22)28)25(12-20-17)11-15(26)21-13-7-3-4-8-14(13)24-9-5-6-10-24/h4-11,13H,12H2,1-3H3,(H,25,31)(H,26,30);3-11,14H,12-13H2,1-2H3,(H,24,28);4-7,11-12H,8-10H2,1-3H3,(H,22,28);7-10,14H,3-6,11-13H2,1-2H3,(H,23,28);3-10,12,16H,11H2,1-2H3,(H,22,26);3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,21,26).

What are the key properties of N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-benzylsulfanylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-(3-methylphenyl)benzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(thiophen-2-yl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide?

N-[4-(azepan-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-benzylsulfanylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-(3-methylphenyl)benzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(thiophen-2-yl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 2522.86 g/mol, XLogP of 8.75, 30 rotatable bonds, 7 hydrogen bond donors, and 49 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-(2-benzylsulfanylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-(3-methylphenyl)benzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(thiophen-2-yl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 158992549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).