7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-8,9-dihydropurine-2,6-dione

C25H27ClF2N4O4 — CID 129111961

About 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-8,9-dihydropurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-8,9-dihydropurine-2,6-dione (PubChem CID 129111961) has the molecular formula C25H27ClF2N4O4 and a molecular weight of 520.96 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-8,9-dihydropurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-8,9-dihydropurine-2,6-dione
• PubChem CID: 129111961
• Molecular Formula: C25H27ClF2N4O4
• Molecular Weight: 520.96 g/mol
• Exact Mass: 520.17
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-8,9-dihydropurine-2,6-dione
• SMILES: CCn1c2c(c(=O)n(CCCO)c1=O)N(Cc1ccc(Cl)cc1)C(Oc1ccc(C(C)(F)F)cc1)N2
• InChI: InChI=1S/C25H27ClF2N4O4/c1-3-30-21-20(22(34)31(24(30)35)13-4-14-33)32(15-16-5-9-18(26)10-6-16)23(29-21)36-19-11-7-17(8-12-19)25(2,27)28/h5-12,23,29,33H,3-4,13-15H2,1-2H3
• InChIKey: GLEYVAZXNXRTDW-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 88.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.96
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-8,9-dihydropurine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-8,9-dihydropurine-2,6-dione (CID 129111961) is 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-8,9-dihydropurine-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-8,9-dihydropurine-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-8,9-dihydropurine-2,6-dione is CCn1c2c(c(=O)n(CCCO)c1=O)N(Cc1ccc(Cl)cc1)C(Oc1ccc(C(C)(F)F)cc1)N2.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-8,9-dihydropurine-2,6-dione?

The InChIKey is GLEYVAZXNXRTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N4O4/c1-3-30-21-20(22(34)31(24(30)35)13-4-14-33)32(15-16-5-9-18(26)10-6-16)23(29-21)36-19-11-7-17(8-12-19)25(2,27)28/h5-12,23,29,33H,3-4,13-15H2,1-2H3.

What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-8,9-dihydropurine-2,6-dione?

7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-8,9-dihydropurine-2,6-dione has a molecular weight of 520.96 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 129111961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).