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

C30H32N8O6 — CID 17072444

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

1,3-dimethyl-8-[4-[1-(2-methyl-4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 17072444) has the molecular formula C30H32N8O6 and a molecular weight of 600.64 g/mol. Its IUPAC name is 1,3-dimethyl-8-[4-[1-(2-methyl-4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 1,3-dimethyl-8-[4-[1-(2-methyl-4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione
• PubChem CID: 17072444
• Molecular Formula: C30H32N8O6
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.24
• IUPAC Name: 1,3-dimethyl-8-[4-[1-(2-methyl-4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione
• SMILES: Cc1ccc(Cn2c(N3CCN(C4CC(=O)N(c5ccc([N+](=O)[O-])cc5C)C4=O)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
• InChI: InChI=1S/C30H32N8O6/c1-18-5-7-20(8-6-18)17-36-25-26(32(3)30(42)33(4)28(25)41)31-29(36)35-13-11-34(12-14-35)23-16-24(39)37(27(23)40)22-10-9-21(38(43)44)15-19(22)2/h5-10,15,23H,11-14,16-17H2,1-4H3
• InChIKey: JSPKRONXKYXSSE-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 148.82 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,3-dimethyl-8-[4-[1-(2-methyl-4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione (CID 17072444) is 1,3-dimethyl-8-[4-[1-(2-methyl-4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione.

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

The canonical SMILES for 1,3-dimethyl-8-[4-[1-(2-methyl-4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione is Cc1ccc(Cn2c(N3CCN(C4CC(=O)N(c5ccc([N+](=O)[O-])cc5C)C4=O)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1.

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

The InChIKey is JSPKRONXKYXSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O6/c1-18-5-7-20(8-6-18)17-36-25-26(32(3)30(42)33(4)28(25)41)31-29(36)35-13-11-34(12-14-35)23-16-24(39)37(27(23)40)22-10-9-21(38(43)44)15-19(22)2/h5-10,15,23H,11-14,16-17H2,1-4H3.

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

1,3-dimethyl-8-[4-[1-(2-methyl-4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 600.64 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-8-[4-[1-(2-methyl-4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 17072444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).