8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol

C77H77BrCl3F9N12O16 — CID 160674767

About 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol

8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol (PubChem CID 160674767) has the molecular formula C77H77BrCl3F9N12O16 and a molecular weight of 1783.78 g/mol. Its IUPAC name is 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol.

Molecular Properties

• Compound Name: 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol
• PubChem CID: 160674767
• Molecular Formula: C77H77BrCl3F9N12O16
• Molecular Weight: 1783.78 g/mol
• Exact Mass: 1780.37
• IUPAC Name: 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol
• SMILES: CCCn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCn1c(=O)c2c(nc(OCCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)n(CCO)c(=O)c2c1nc(OCCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.OCCCOc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C26H26ClF3N4O5.C25H24ClF3N4O6.C16H16BrClN4O2.C10H11F3O3/c1-3-12-33-23(35)21-22(32(2)25(33)36)31-24(34(21)16-17-8-10-18(27)11-9-17)38-14-5-13-37-19-6-4-7-20(15-19)39-26(28,29)30;1-31-21-20(22(35)32(10-11-34)24(31)36)33(15-16-6-8-17(26)9-7-16)23(30-21)38-13-3-12-37-18-4-2-5-19(14-18)39-25(27,28)29;1-3-8-21-14(23)12-13(20(2)16(21)24)19-15(17)22(12)9-10-4-6-11(18)7-5-10;11-10(12,13)16-9-4-1-3-8(7-9)15-6-2-5-14/h4,6-11,15H,3,5,12-14,16H2,1-2H3;2,4-9,14,34H,3,10-13,15H2,1H3;4-7H,3,8-9H2,1-2H3;1,3-4,7,14H,2,5-6H2
• InChIKey: RNJUKVRLNQERFM-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 299.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1783.78
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol?

The IUPAC name of 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol (CID 160674767) is 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol.

What is the SMILES notation for 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol?

The canonical SMILES for 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol is CCCn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCn1c(=O)c2c(nc(OCCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)n(CCO)c(=O)c2c1nc(OCCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.OCCCOc1cccc(OC(F)(F)F)c1.

What is the InChIKey of 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol?

The InChIKey is RNJUKVRLNQERFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O5.C25H24ClF3N4O6.C16H16BrClN4O2.C10H11F3O3/c1-3-12-33-23(35)21-22(32(2)25(33)36)31-24(34(21)16-17-8-10-18(27)11-9-17)38-14-5-13-37-19-6-4-7-20(15-19)39-26(28,29)30;1-31-21-20(22(35)32(10-11-34)24(31)36)33(15-16-6-8-17(26)9-7-16)23(30-21)38-13-3-12-37-18-4-2-5-19(14-18)39-25(27,28)29;1-3-8-21-14(23)12-13(20(2)16(21)24)19-15(17)22(12)9-10-4-6-11(18)7-5-10;11-10(12,13)16-9-4-1-3-8(7-9)15-6-2-5-14/h4,6-11,15H,3,5,12-14,16H2,1-2H3;2,4-9,14,34H,3,10-13,15H2,1H3;4-7H,3,8-9H2,1-2H3;1,3-4,7,14H,2,5-6H2.

What are the key properties of 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol?

8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol has a molecular weight of 1783.78 g/mol, XLogP of 13.21, 31 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[3-[3-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol is sourced from PubChem (CID 160674767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).