7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[4-methyl-3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

C25H24ClF3N4O4 — CID 144762597

About 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[4-methyl-3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[4-methyl-3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (PubChem CID 144762597) has the molecular formula C25H24ClF3N4O4 and a molecular weight of 536.94 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[4-methyl-3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[4-methyl-3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
• PubChem CID: 144762597
• Molecular Formula: C25H24ClF3N4O4
• Molecular Weight: 536.94 g/mol
• Exact Mass: 536.14
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[4-methyl-3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
• SMILES: Cc1ccc(Cc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1OC(F)(F)F
• InChI: InChI=1S/C25H24ClF3N4O4/c1-15-4-5-17(12-19(15)37-25(27,28)29)13-20-30-22-21(33(20)14-16-6-8-18(26)9-7-16)23(35)32(10-3-11-34)24(36)31(22)2/h4-9,12,34H,3,10-11,13-14H2,1-2H3
• InChIKey: JKWMINRXFOHYTL-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 91.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.94
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[4-methyl-3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (CID 144762597) is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[4-methyl-3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

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

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[4-methyl-3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is Cc1ccc(Cc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1OC(F)(F)F.

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

The InChIKey is JKWMINRXFOHYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O4/c1-15-4-5-17(12-19(15)37-25(27,28)29)13-20-30-22-21(33(20)14-16-6-8-18(26)9-7-16)23(35)32(10-3-11-34)24(36)31(22)2/h4-9,12,34H,3,10-11,13-14H2,1-2H3.

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

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[4-methyl-3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione has a molecular weight of 536.94 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[4-methyl-3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 144762597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).