8-[4-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C34H32FN7O5 — CID 17072595

About 8-[4-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[4-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 17072595) has the molecular formula C34H32FN7O5 and a molecular weight of 637.67 g/mol. Its IUPAC name is 8-[4-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[4-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 17072595
• Molecular Formula: C34H32FN7O5
• Molecular Weight: 637.67 g/mol
• Exact Mass: 637.24
• IUPAC Name: 8-[4-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(N3CCN(C4CC(=O)N(c5ccc(Oc6ccccc6)cc5)C4=O)CC3)n2Cc2ccc(F)cc2)n(C)c1=O
• InChI: InChI=1S/C34H32FN7O5/c1-37-30-29(32(45)38(2)34(37)46)41(21-22-8-10-23(35)11-9-22)33(36-30)40-18-16-39(17-19-40)27-20-28(43)42(31(27)44)24-12-14-26(15-13-24)47-25-6-4-3-5-7-25/h3-15,27H,16-21H2,1-2H3
• InChIKey: KGLMGYFVADMONV-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 114.91 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.67
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-[4-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 17072595) is 8-[4-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 8-[4-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 8-[4-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCN(C4CC(=O)N(c5ccc(Oc6ccccc6)cc5)C4=O)CC3)n2Cc2ccc(F)cc2)n(C)c1=O.

What is the InChIKey of 8-[4-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is KGLMGYFVADMONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN7O5/c1-37-30-29(32(45)38(2)34(37)46)41(21-22-8-10-23(35)11-9-22)33(36-30)40-18-16-39(17-19-40)27-20-28(43)42(31(27)44)24-12-14-26(15-13-24)47-25-6-4-3-5-7-25/h3-15,27H,16-21H2,1-2H3.

What are the key properties of 8-[4-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

8-[4-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 637.67 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 17072595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).