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

C29H29ClFN7O4 — CID 17072606

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

8-[4-[1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 17072606) has the molecular formula C29H29ClFN7O4 and a molecular weight of 594.05 g/mol. Its IUPAC name is 8-[4-[1-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 17072606
• Molecular Formula: C29H29ClFN7O4
• Molecular Weight: 594.05 g/mol
• Exact Mass: 593.20
• IUPAC Name: 8-[4-[1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cc1ccc(Cl)cc1N1C(=O)CC(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3F)CC2)C1=O
• InChI: InChI=1S/C29H29ClFN7O4/c1-17-8-9-19(30)14-21(17)38-23(39)15-22(26(38)40)35-10-12-36(13-11-35)28-32-25-24(27(41)34(3)29(42)33(25)2)37(28)16-18-6-4-5-7-20(18)31/h4-9,14,22H,10-13,15-16H2,1-3H3
• InChIKey: DRPHYFQUGDHGEX-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 105.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.05
LogP ≤ 5	2.04
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-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 17072606) is 8-[4-[1-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cc1ccc(Cl)cc1N1C(=O)CC(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3F)CC2)C1=O.

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

The InChIKey is DRPHYFQUGDHGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN7O4/c1-17-8-9-19(30)14-21(17)38-23(39)15-22(26(38)40)35-10-12-36(13-11-35)28-32-25-24(27(41)34(3)29(42)33(25)2)37(28)16-18-6-4-5-7-20(18)31/h4-9,14,22H,10-13,15-16H2,1-3H3.

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

8-[4-[1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 594.05 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 17072606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).