7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]purine-2,6-dione

C29H30ClN7O4 — CID 17072521

About 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]purine-2,6-dione (PubChem CID 17072521) has the molecular formula C29H30ClN7O4 and a molecular weight of 576.06 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]purine-2,6-dione
• PubChem CID: 17072521
• Molecular Formula: C29H30ClN7O4
• Molecular Weight: 576.06 g/mol
• Exact Mass: 575.20
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]purine-2,6-dione
• SMILES: Cc1ccccc1N1C(=O)CC(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccc(Cl)cc3)CC2)C1=O
• InChI: InChI=1S/C29H30ClN7O4/c1-18-6-4-5-7-21(18)37-23(38)16-22(26(37)39)34-12-14-35(15-13-34)28-31-25-24(27(40)33(3)29(41)32(25)2)36(28)17-19-8-10-20(30)11-9-19/h4-11,22H,12-17H2,1-3H3
• InChIKey: FTJWLVWWPGYWNU-UHFFFAOYSA-N
• XLogP: 1.90
• 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	576.06
LogP ≤ 5	1.90
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 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]purine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]purine-2,6-dione (CID 17072521) is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]purine-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]purine-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]purine-2,6-dione is Cc1ccccc1N1C(=O)CC(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccc(Cl)cc3)CC2)C1=O.

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

The InChIKey is FTJWLVWWPGYWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O4/c1-18-6-4-5-7-21(18)37-23(38)16-22(26(37)39)34-12-14-35(15-13-34)28-31-25-24(27(40)33(3)29(41)32(25)2)36(28)17-19-8-10-20(30)11-9-19/h4-11,22H,12-17H2,1-3H3.

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

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]purine-2,6-dione has a molecular weight of 576.06 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]purine-2,6-dione is sourced from PubChem (CID 17072521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).