7-[(4-chlorophenyl)methyl]-8-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione

C25H25ClF2N4O5 — CID 130445303

About 7-[(4-chlorophenyl)methyl]-8-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione (PubChem CID 130445303) has the molecular formula C25H25ClF2N4O5 and a molecular weight of 534.95 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-8-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione
• PubChem CID: 130445303
• Molecular Formula: C25H25ClF2N4O5
• Molecular Weight: 534.95 g/mol
• Exact Mass: 534.15
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione
• SMILES: Cn1c(=O)n(CCO)c(=O)c2c1nc(OCCOc1cccc(C(C)(F)F)c1)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C25H25ClF2N4O5/c1-25(27,28)17-4-3-5-19(14-17)36-12-13-37-23-29-21-20(22(34)31(10-11-33)24(35)30(21)2)32(23)15-16-6-8-18(26)9-7-16/h3-9,14,33H,10-13,15H2,1-2H3
• InChIKey: GOIXPGUGQNZFJX-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 100.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.95
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione (CID 130445303) is 7-[(4-chlorophenyl)methyl]-8-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione is Cn1c(=O)n(CCO)c(=O)c2c1nc(OCCOc1cccc(C(C)(F)F)c1)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione?

The InChIKey is GOIXPGUGQNZFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O5/c1-25(27,28)17-4-3-5-19(14-17)36-12-13-37-23-29-21-20(22(34)31(10-11-33)24(35)30(21)2)32(23)15-16-6-8-18(26)9-7-16/h3-9,14,33H,10-13,15H2,1-2H3.

What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione?

7-[(4-chlorophenyl)methyl]-8-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione has a molecular weight of 534.95 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-8-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 130445303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).