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

C28H27BrFN7O4 — CID 17072608

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

8-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 17072608) has the molecular formula C28H27BrFN7O4 and a molecular weight of 624.47 g/mol. Its IUPAC name is 8-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 17072608
• Molecular Formula: C28H27BrFN7O4
• Molecular Weight: 624.47 g/mol
• Exact Mass: 623.13
• IUPAC Name: 8-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(N3CCN(C4CC(=O)N(c5ccc(Br)cc5)C4=O)CC3)n2Cc2ccccc2F)n(C)c1=O
• InChI: InChI=1S/C28H27BrFN7O4/c1-32-24-23(26(40)33(2)28(32)41)36(16-17-5-3-4-6-20(17)30)27(31-24)35-13-11-34(12-14-35)21-15-22(38)37(25(21)39)19-9-7-18(29)8-10-19/h3-10,21H,11-16H2,1-2H3
• InChIKey: UHLOXLUATYFYLH-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 105.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.47
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 17072608) is 8-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

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

The canonical SMILES for 8-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCN(C4CC(=O)N(c5ccc(Br)cc5)C4=O)CC3)n2Cc2ccccc2F)n(C)c1=O.

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

The InChIKey is UHLOXLUATYFYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrFN7O4/c1-32-24-23(26(40)33(2)28(32)41)36(16-17-5-3-4-6-20(17)30)27(31-24)35-13-11-34(12-14-35)21-15-22(38)37(25(21)39)19-9-7-18(29)8-10-19/h3-10,21H,11-16H2,1-2H3.

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

8-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 624.47 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 17072608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).