7-chloro-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione

C22H22ClF3N4O6 — CID 148962319

About 7-chloro-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione

7-chloro-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione (PubChem CID 148962319) has the molecular formula C22H22ClF3N4O6 and a molecular weight of 530.89 g/mol. Its IUPAC name is 7-chloro-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-chloro-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
• PubChem CID: 148962319
• Molecular Formula: C22H22ClF3N4O6
• Molecular Weight: 530.89 g/mol
• Exact Mass: 530.12
• IUPAC Name: 7-chloro-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
• SMILES: Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(C(=O)c1cccc(OC(F)(F)F)c1)n2Cl
• InChI: InChI=1S/C22H22ClF3N4O6/c1-28-18-16(20(32)29(21(28)33)9-5-11-35-15-8-2-3-10-34-15)30(23)19(27-18)17(31)13-6-4-7-14(12-13)36-22(24,25)26/h4,6-7,12,15H,2-3,5,8-11H2,1H3
• InChIKey: PSBGEPMKCMPIQB-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 106.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.89
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?

The IUPAC name of 7-chloro-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione (CID 148962319) is 7-chloro-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione.

What is the SMILES notation for 7-chloro-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?

The canonical SMILES for 7-chloro-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione is Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(C(=O)c1cccc(OC(F)(F)F)c1)n2Cl.

What is the InChIKey of 7-chloro-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?

The InChIKey is PSBGEPMKCMPIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O6/c1-28-18-16(20(32)29(21(28)33)9-5-11-35-15-8-2-3-10-34-15)30(23)19(27-18)17(31)13-6-4-7-14(12-13)36-22(24,25)26/h4,6-7,12,15H,2-3,5,8-11H2,1H3.

What are the key properties of 7-chloro-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?

7-chloro-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione has a molecular weight of 530.89 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione is sourced from PubChem (CID 148962319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).