7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propoxypropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-4-methylpentanoate;ethyl 4-[1,3-dimethyl-2,6-dioxo-7-[[3-(trifluoromethyl)phenyl]methyl]purin-8-yl]oxybenzoate

C109H126Br4F3N21O18 — CID 159794392

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propoxypropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-4-methylpentanoate;ethyl 4-[1,3-dimethyl-2,6-dioxo-7-[[3-(trifluoromethyl)phenyl]methyl]purin-8-yl]oxybenzoate

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propoxypropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-4-methylpentanoate;ethyl 4-[1,3-dimethyl-2,6-dioxo-7-[[3-(trifluoromethyl)phenyl]methyl]purin-8-yl]oxybenzoate (PubChem CID 159794392) has the molecular formula C109H126Br4F3N21O18 and a molecular weight of 2394.95 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propoxypropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-4-methylpentanoate;ethyl 4-[1,3-dimethyl-2,6-dioxo-7-[[3-(trifluoromethyl)phenyl]methyl]purin-8-yl]oxybenzoate.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propoxypropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-4-methylpentanoate;ethyl 4-[1,3-dimethyl-2,6-dioxo-7-[[3-(trifluoromethyl)phenyl]methyl]purin-8-yl]oxybenzoate
• PubChem CID: 159794392
• Molecular Formula: C109H126Br4F3N21O18
• Molecular Weight: 2394.95 g/mol
• Exact Mass: 2389.63
• IUPAC Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propoxypropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-4-methylpentanoate;ethyl 4-[1,3-dimethyl-2,6-dioxo-7-[[3-(trifluoromethyl)phenyl]methyl]purin-8-yl]oxybenzoate
• SMILES: CCCOCCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOC(=O)C(C)(C)CCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOC(=O)CCC(C)(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C(F)(F)F)c2)cc1.Cn1c(=O)c2c(nc(CCCN3CCCC3)n2Cc2cccc(Br)c2)n(C)c1=O
• InChI: InChI=1S/C24H21F3N4O5.2C22H27BrN4O4.C21H26BrN5O2.C20H25BrN4O3/c1-4-35-21(33)15-8-10-17(11-9-15)36-22-28-19-18(20(32)30(3)23(34)29(19)2)31(22)13-14-6-5-7-16(12-14)24(25,26)27;1-6-31-16(28)10-11-22(2,3)20-24-18-17(19(29)26(5)21(30)25(18)4)27(20)13-14-8-7-9-15(23)12-14;1-6-31-20(29)22(2,3)11-10-16-24-18-17(19(28)26(5)21(30)25(18)4)27(16)13-14-8-7-9-15(23)12-14;1-24-19-18(20(28)25(2)21(24)29)27(14-15-7-5-8-16(22)13-15)17(23-19)9-6-12-26-10-3-4-11-26;1-4-10-28-11-6-9-16-22-18-17(19(26)24(3)20(27)23(18)2)25(16)13-14-7-5-8-15(21)12-14/h5-12H,4,13H2,1-3H3;2*7-9,12H,6,10-11,13H2,1-5H3;5,7-8,13H,3-4,6,9-12,14H2,1-2H3;5,7-8,12H,4,6,9-11,13H2,1-3H3
• InChIKey: NIZDOLQCIUDAJE-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 409.70 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 34
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2394.95
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propoxypropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-4-methylpentanoate;ethyl 4-[1,3-dimethyl-2,6-dioxo-7-[[3-(trifluoromethyl)phenyl]methyl]purin-8-yl]oxybenzoate?

The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propoxypropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-4-methylpentanoate;ethyl 4-[1,3-dimethyl-2,6-dioxo-7-[[3-(trifluoromethyl)phenyl]methyl]purin-8-yl]oxybenzoate (CID 159794392) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propoxypropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-4-methylpentanoate;ethyl 4-[1,3-dimethyl-2,6-dioxo-7-[[3-(trifluoromethyl)phenyl]methyl]purin-8-yl]oxybenzoate.

What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propoxypropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-4-methylpentanoate;ethyl 4-[1,3-dimethyl-2,6-dioxo-7-[[3-(trifluoromethyl)phenyl]methyl]purin-8-yl]oxybenzoate?

The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propoxypropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-4-methylpentanoate;ethyl 4-[1,3-dimethyl-2,6-dioxo-7-[[3-(trifluoromethyl)phenyl]methyl]purin-8-yl]oxybenzoate is CCCOCCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOC(=O)C(C)(C)CCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOC(=O)CCC(C)(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C(F)(F)F)c2)cc1.Cn1c(=O)c2c(nc(CCCN3CCCC3)n2Cc2cccc(Br)c2)n(C)c1=O.

What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propoxypropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-4-methylpentanoate;ethyl 4-[1,3-dimethyl-2,6-dioxo-7-[[3-(trifluoromethyl)phenyl]methyl]purin-8-yl]oxybenzoate?

The InChIKey is NIZDOLQCIUDAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O5.2C22H27BrN4O4.C21H26BrN5O2.C20H25BrN4O3/c1-4-35-21(33)15-8-10-17(11-9-15)36-22-28-19-18(20(32)30(3)23(34)29(19)2)31(22)13-14-6-5-7-16(12-14)24(25,26)27;1-6-31-16(28)10-11-22(2,3)20-24-18-17(19(29)26(5)21(30)25(18)4)27(20)13-14-8-7-9-15(23)12-14;1-6-31-20(29)22(2,3)11-10-16-24-18-17(19(28)26(5)21(30)25(18)4)27(16)13-14-8-7-9-15(23)12-14;1-24-19-18(20(28)25(2)21(24)29)27(14-15-7-5-8-16(22)13-15)17(23-19)9-6-12-26-10-3-4-11-26;1-4-10-28-11-6-9-16-22-18-17(19(26)24(3)20(27)23(18)2)25(16)13-14-7-5-8-15(21)12-14/h5-12H,4,13H2,1-3H3;2*7-9,12H,6,10-11,13H2,1-5H3;5,7-8,13H,3-4,6,9-12,14H2,1-2H3;5,7-8,12H,4,6,9-11,13H2,1-3H3.

What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propoxypropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-4-methylpentanoate;ethyl 4-[1,3-dimethyl-2,6-dioxo-7-[[3-(trifluoromethyl)phenyl]methyl]purin-8-yl]oxybenzoate?

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propoxypropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-4-methylpentanoate;ethyl 4-[1,3-dimethyl-2,6-dioxo-7-[[3-(trifluoromethyl)phenyl]methyl]purin-8-yl]oxybenzoate has a molecular weight of 2394.95 g/mol, XLogP of 13.98, 34 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propoxypropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-4-methylpentanoate;ethyl 4-[1,3-dimethyl-2,6-dioxo-7-[[3-(trifluoromethyl)phenyl]methyl]purin-8-yl]oxybenzoate is sourced from PubChem (CID 159794392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).