8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenyl]propan-1-ol

C80H83BrCl3F9N12O13 — CID 159446857

About 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenyl]propan-1-ol

8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenyl]propan-1-ol (PubChem CID 159446857) has the molecular formula C80H83BrCl3F9N12O13 and a molecular weight of 1777.86 g/mol. Its IUPAC name is 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenyl]propan-1-ol.

Molecular Properties

• Compound Name: 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenyl]propan-1-ol
• PubChem CID: 159446857
• Molecular Formula: C80H83BrCl3F9N12O13
• Molecular Weight: 1777.86 g/mol
• Exact Mass: 1774.43
• IUPAC Name: 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenyl]propan-1-ol
• SMILES: CCCCn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(OCCCc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)n(CCCO)c(=O)c2c1nc(OCCCc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.OCCCc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C27H28ClF3N4O4.C26H26ClF3N4O5.C17H18BrClN4O2.C10H11F3O2/c1-3-4-14-34-24(36)22-23(33(2)26(34)37)32-25(35(22)17-19-10-12-20(28)13-11-19)38-15-6-8-18-7-5-9-21(16-18)39-27(29,30)31;1-32-22-21(23(36)33(25(32)37)12-4-13-35)34(16-18-8-10-19(27)11-9-18)24(31-22)38-14-3-6-17-5-2-7-20(15-17)39-26(28,29)30;1-3-4-9-22-15(24)13-14(21(2)17(22)25)20-16(18)23(13)10-11-5-7-12(19)8-6-11;11-10(12,13)15-9-5-1-3-8(7-9)4-2-6-14/h5,7,9-13,16H,3-4,6,8,14-15,17H2,1-2H3;2,5,7-11,15,35H,3-4,6,12-14,16H2,1H3;5-8H,3-4,9-10H2,1-2H3;1,3,5,7,14H,2,4,6H2
• InChIKey: LSWDDFIIFGVIGI-UHFFFAOYSA-N
• XLogP: 14.87
• TPSA: 272.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1777.86
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenyl]propan-1-ol?

The IUPAC name of 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenyl]propan-1-ol (CID 159446857) is 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenyl]propan-1-ol.

What is the SMILES notation for 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenyl]propan-1-ol?

The canonical SMILES for 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenyl]propan-1-ol is CCCCn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(OCCCc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)n(CCCO)c(=O)c2c1nc(OCCCc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.OCCCc1cccc(OC(F)(F)F)c1.

What is the InChIKey of 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenyl]propan-1-ol?

The InChIKey is LSWDDFIIFGVIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N4O4.C26H26ClF3N4O5.C17H18BrClN4O2.C10H11F3O2/c1-3-4-14-34-24(36)22-23(33(2)26(34)37)32-25(35(22)17-19-10-12-20(28)13-11-19)38-15-6-8-18-7-5-9-21(16-18)39-27(29,30)31;1-32-22-21(23(36)33(25(32)37)12-4-13-35)34(16-18-8-10-19(27)11-9-18)24(31-22)38-14-3-6-17-5-2-7-20(15-17)39-26(28,29)30;1-3-4-9-22-15(24)13-14(21(2)17(22)25)20-16(18)23(13)10-11-5-7-12(19)8-6-11;11-10(12,13)15-9-5-1-3-8(7-9)4-2-6-14/h5,7,9-13,16H,3-4,6,8,14-15,17H2,1-2H3;2,5,7-11,15,35H,3-4,6,12-14,16H2,1H3;5-8H,3-4,9-10H2,1-2H3;1,3,5,7,14H,2,4,6H2.

What are the key properties of 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenyl]propan-1-ol?

8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenyl]propan-1-ol has a molecular weight of 1777.86 g/mol, XLogP of 14.87, 31 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenyl]propan-1-ol is sourced from PubChem (CID 159446857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).