2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[(E)-2-phenylethenyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;propyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate

C97H104Br5N23O15 — CID 161069533

About 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[(E)-2-phenylethenyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;propyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate

2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[(E)-2-phenylethenyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;propyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate (PubChem CID 161069533) has the molecular formula C97H104Br5N23O15 and a molecular weight of 2231.56 g/mol. Its IUPAC name is 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[(E)-2-phenylethenyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;propyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate.

Molecular Properties

• Compound Name: 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[(E)-2-phenylethenyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;propyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate
• PubChem CID: 161069533
• Molecular Formula: C97H104Br5N23O15
• Molecular Weight: 2231.56 g/mol
• Exact Mass: 2225.40
• IUPAC Name: 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[(E)-2-phenylethenyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;propyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate
• SMILES: CCCNC(=O)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCOC(=O)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CN1CCN(C(=O)Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)CC1.Cn1c(=O)c2c(nc(/C=C/c3ccccc3)n2Cc2cccc(Br)c2)n(C)c1=O
• InChI: InChI=1S/C22H19BrN4O2.C21H25BrN6O3.C19H22BrN5O3.C19H21BrN4O4.C16H17BrN4O3/c1-25-20-19(21(28)26(2)22(25)29)27(14-16-9-6-10-17(23)13-16)18(24-20)12-11-15-7-4-3-5-8-15;1-24-7-9-27(10-8-24)17(29)12-16-23-19-18(20(30)26(3)21(31)25(19)2)28(16)13-14-5-4-6-15(22)11-14;1-4-8-21-15(26)10-14-22-17-16(18(27)24(3)19(28)23(17)2)25(14)11-12-6-5-7-13(20)9-12;1-4-8-28-15(25)10-14-21-17-16(18(26)23(3)19(27)22(17)2)24(14)11-12-6-5-7-13(20)9-12;1-4-24-15-18-13-12(14(22)20(3)16(23)19(13)2)21(15)9-10-6-5-7-11(17)8-10/h3-13H,14H2,1-2H3;4-6,11H,7-10,12-13H2,1-3H3;5-7,9H,4,8,10-11H2,1-3H3,(H,21,26);5-7,9H,4,8,10-11H2,1-3H3;5-8H,4,9H2,1-3H3/b12-11+
• InChIKey: UELYHDZZERCECS-MOSUJMLHSA-N
• XLogP: 8.67
• TPSA: 397.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 24
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2231.56
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[(E)-2-phenylethenyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;propyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate?

The IUPAC name of 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[(E)-2-phenylethenyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;propyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate (CID 161069533) is 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[(E)-2-phenylethenyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;propyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate.

What is the SMILES notation for 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[(E)-2-phenylethenyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;propyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate?

The canonical SMILES for 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[(E)-2-phenylethenyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;propyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate is CCCNC(=O)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCOC(=O)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CN1CCN(C(=O)Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)CC1.Cn1c(=O)c2c(nc(/C=C/c3ccccc3)n2Cc2cccc(Br)c2)n(C)c1=O.

What is the InChIKey of 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[(E)-2-phenylethenyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;propyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate?

The InChIKey is UELYHDZZERCECS-MOSUJMLHSA-N. The full InChI is InChI=1S/C22H19BrN4O2.C21H25BrN6O3.C19H22BrN5O3.C19H21BrN4O4.C16H17BrN4O3/c1-25-20-19(21(28)26(2)22(25)29)27(14-16-9-6-10-17(23)13-16)18(24-20)12-11-15-7-4-3-5-8-15;1-24-7-9-27(10-8-24)17(29)12-16-23-19-18(20(30)26(3)21(31)25(19)2)28(16)13-14-5-4-6-15(22)11-14;1-4-8-21-15(26)10-14-22-17-16(18(27)24(3)19(28)23(17)2)25(14)11-12-6-5-7-13(20)9-12;1-4-8-28-15(25)10-14-21-17-16(18(26)23(3)19(27)22(17)2)24(14)11-12-6-5-7-13(20)9-12;1-4-24-15-18-13-12(14(22)20(3)16(23)19(13)2)21(15)9-10-6-5-7-11(17)8-10/h3-13H,14H2,1-2H3;4-6,11H,7-10,12-13H2,1-3H3;5-7,9H,4,8,10-11H2,1-3H3,(H,21,26);5-7,9H,4,8,10-11H2,1-3H3;5-8H,4,9H2,1-3H3/b12-11+;;;;.

What are the key properties of 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[(E)-2-phenylethenyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;propyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate?

2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[(E)-2-phenylethenyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;propyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate has a molecular weight of 2231.56 g/mol, XLogP of 8.67, 24 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[(E)-2-phenylethenyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;propyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate is sourced from PubChem (CID 161069533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).