8-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione

C32H36F3N5O5 — CID 147123769

About 8-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione

8-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione (PubChem CID 147123769) has the molecular formula C32H36F3N5O5 and a molecular weight of 627.66 g/mol. Its IUPAC name is 8-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
• PubChem CID: 147123769
• Molecular Formula: C32H36F3N5O5
• Molecular Weight: 627.66 g/mol
• Exact Mass: 627.27
• IUPAC Name: 8-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
• SMILES: CCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(-c1ccc(OC3CC(F)(F)C3)nc1C)n2Cc1ccc(F)cc1
• InChI: InChI=1S/C32H36F3N5O5/c1-3-38-29-27(30(41)39(31(38)42)14-6-16-44-26-7-4-5-15-43-26)40(19-21-8-10-22(33)11-9-21)28(37-29)24-12-13-25(36-20(24)2)45-23-17-32(34,35)18-23/h8-13,23,26H,3-7,14-19H2,1-2H3
• InChIKey: BOWLOMVPJTUKOI-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 102.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	5.05
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 8-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?

The IUPAC name of 8-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione (CID 147123769) is 8-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione.

What is the SMILES notation for 8-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?

The canonical SMILES for 8-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione is CCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(-c1ccc(OC3CC(F)(F)C3)nc1C)n2Cc1ccc(F)cc1.

What is the InChIKey of 8-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?

The InChIKey is BOWLOMVPJTUKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5O5/c1-3-38-29-27(30(41)39(31(38)42)14-6-16-44-26-7-4-5-15-43-26)40(19-21-8-10-22(33)11-9-21)28(37-29)24-12-13-25(36-20(24)2)45-23-17-32(34,35)18-23/h8-13,23,26H,3-7,14-19H2,1-2H3.

What are the key properties of 8-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?

8-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione has a molecular weight of 627.66 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione is sourced from PubChem (CID 147123769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).