7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-2-methylpentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C26H26ClF3N4O5 — CID 90402827

About 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-2-methylpentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-2-methylpentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402827) has the molecular formula C26H26ClF3N4O5 and a molecular weight of 566.96 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-2-methylpentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-2-methylpentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• PubChem CID: 90402827
• Molecular Formula: C26H26ClF3N4O5
• Molecular Weight: 566.96 g/mol
• Exact Mass: 566.15
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-2-methylpentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• SMILES: CCCC(C)(O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
• InChI: InChI=1S/C26H26ClF3N4O5/c1-4-12-25(2,37)15-34-22(35)20-21(32(3)24(34)36)31-23(33(20)14-16-8-10-17(27)11-9-16)38-18-6-5-7-19(13-18)39-26(28,29)30/h5-11,13,37H,4,12,14-15H2,1-3H3
• InChIKey: KEZARINJBOAKHX-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 100.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.96
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-2-methylpentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-2-methylpentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402827) is 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-2-methylpentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-2-methylpentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-2-methylpentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CCCC(C)(O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-2-methylpentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

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

What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-2-methylpentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-2-methylpentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 566.96 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-2-methylpentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).