8-[4-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione

C27H27FN6O4 — CID 67302253

About 8-[4-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[4-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 67302253) has the molecular formula C27H27FN6O4 and a molecular weight of 518.55 g/mol. Its IUPAC name is 8-[4-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[4-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
• PubChem CID: 67302253
• Molecular Formula: C27H27FN6O4
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.21
• IUPAC Name: 8-[4-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
• SMILES: CCCn1c(=O)c2[nH]c(-c3ccc(OCCc4noc(-c5ccc(F)cc5)n4)cc3)nc2n(CCC)c1=O
• InChI: InChI=1S/C27H27FN6O4/c1-3-14-33-24-22(26(35)34(15-4-2)27(33)36)30-23(31-24)17-7-11-20(12-8-17)37-16-13-21-29-25(38-32-21)18-5-9-19(28)10-6-18/h5-12H,3-4,13-16H2,1-2H3,(H,30,31)
• InChIKey: YHIOPJTVXUNJPM-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 120.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione?

The IUPAC name of 8-[4-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 67302253) is 8-[4-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione.

What is the SMILES notation for 8-[4-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione?

The canonical SMILES for 8-[4-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccc(OCCc4noc(-c5ccc(F)cc5)n4)cc3)nc2n(CCC)c1=O.

What is the InChIKey of 8-[4-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione?

The InChIKey is YHIOPJTVXUNJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O4/c1-3-14-33-24-22(26(35)34(15-4-2)27(33)36)30-23(31-24)17-7-11-20(12-8-17)37-16-13-21-29-25(38-32-21)18-5-9-19(28)10-6-18/h5-12H,3-4,13-16H2,1-2H3,(H,30,31).

What are the key properties of 8-[4-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione?

8-[4-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 518.55 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 67302253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).