8-(5-cyclobutyloxypyrazin-2-yl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione

C30H35FN6O5 — CID 162781734

About 8-(5-cyclobutyloxypyrazin-2-yl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione

8-(5-cyclobutyloxypyrazin-2-yl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione (PubChem CID 162781734) has the molecular formula C30H35FN6O5 and a molecular weight of 578.65 g/mol. Its IUPAC name is 8-(5-cyclobutyloxypyrazin-2-yl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(5-cyclobutyloxypyrazin-2-yl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
• PubChem CID: 162781734
• Molecular Formula: C30H35FN6O5
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.27
• IUPAC Name: 8-(5-cyclobutyloxypyrazin-2-yl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
• SMILES: CCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(-c1cnc(OC3CCC3)cn1)n2Cc1ccc(F)cc1
• InChI: InChI=1S/C30H35FN6O5/c1-2-35-28-26(29(38)36(30(35)39)14-6-16-41-25-9-3-4-15-40-25)37(19-20-10-12-21(31)13-11-20)27(34-28)23-17-33-24(18-32-23)42-22-7-5-8-22/h10-13,17-18,22,25H,2-9,14-16,19H2,1H3
• InChIKey: PPINKLZSNLHECL-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 115.29 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(5-cyclobutyloxypyrazin-2-yl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?

The IUPAC name of 8-(5-cyclobutyloxypyrazin-2-yl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione (CID 162781734) is 8-(5-cyclobutyloxypyrazin-2-yl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione.

What is the SMILES notation for 8-(5-cyclobutyloxypyrazin-2-yl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?

The canonical SMILES for 8-(5-cyclobutyloxypyrazin-2-yl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione is CCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(-c1cnc(OC3CCC3)cn1)n2Cc1ccc(F)cc1.

What is the InChIKey of 8-(5-cyclobutyloxypyrazin-2-yl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?

The InChIKey is PPINKLZSNLHECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O5/c1-2-35-28-26(29(38)36(30(35)39)14-6-16-41-25-9-3-4-15-40-25)37(19-20-10-12-21(31)13-11-20)27(34-28)23-17-33-24(18-32-23)42-22-7-5-8-22/h10-13,17-18,22,25H,2-9,14-16,19H2,1H3.

What are the key properties of 8-(5-cyclobutyloxypyrazin-2-yl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?

8-(5-cyclobutyloxypyrazin-2-yl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione has a molecular weight of 578.65 g/mol, XLogP of 3.89, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-cyclobutyloxypyrazin-2-yl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione is sourced from PubChem (CID 162781734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).