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

C29H30ClN7O4 — CID 17072448

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

8-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 17072448) has the molecular formula C29H30ClN7O4 and a molecular weight of 576.06 g/mol. Its IUPAC name is 8-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
• PubChem CID: 17072448
• Molecular Formula: C29H30ClN7O4
• Molecular Weight: 576.06 g/mol
• Exact Mass: 575.20
• IUPAC Name: 8-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
• SMILES: Cc1ccc(Cn2c(N3CCN(C4CC(=O)N(c5cccc(Cl)c5)C4=O)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
• InChI: InChI=1S/C29H30ClN7O4/c1-18-7-9-19(10-8-18)17-36-24-25(32(2)29(41)33(3)27(24)40)31-28(36)35-13-11-34(12-14-35)22-16-23(38)37(26(22)39)21-6-4-5-20(30)15-21/h4-10,15,22H,11-14,16-17H2,1-3H3
• InChIKey: NXXKBBXLORZILB-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 8-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?

The IUPAC name of 8-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (CID 17072448) is 8-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.

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

The canonical SMILES for 8-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is Cc1ccc(Cn2c(N3CCN(C4CC(=O)N(c5cccc(Cl)c5)C4=O)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1.

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

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

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

8-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]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 8-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 17072448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).