1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione

C25H28BrN7O2 — CID 89289254

About 1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione

1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 89289254) has the molecular formula C25H28BrN7O2 and a molecular weight of 538.45 g/mol. Its IUPAC name is 1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione
• PubChem CID: 89289254
• Molecular Formula: C25H28BrN7O2
• Molecular Weight: 538.45 g/mol
• Exact Mass: 537.15
• IUPAC Name: 1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione
• SMILES: Cn1c(=O)n(Cc2ccccc2N)c(=O)c2c1nc(N1CCCC(N)C1)n2Cc1ccccc1Br
• InChI: InChI=1S/C25H28BrN7O2/c1-30-22-21(23(34)33(25(30)35)14-17-8-3-5-11-20(17)28)32(13-16-7-2-4-10-19(16)26)24(29-22)31-12-6-9-18(27)15-31/h2-5,7-8,10-11,18H,6,9,12-15,27-28H2,1H3
• InChIKey: ROLKRSQHROROKH-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 117.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.45
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione?

The IUPAC name of 1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione (CID 89289254) is 1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione.

What is the SMILES notation for 1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione?

The canonical SMILES for 1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione is Cn1c(=O)n(Cc2ccccc2N)c(=O)c2c1nc(N1CCCC(N)C1)n2Cc1ccccc1Br.

What is the InChIKey of 1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione?

The InChIKey is ROLKRSQHROROKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN7O2/c1-30-22-21(23(34)33(25(30)35)14-17-8-3-5-11-20(17)28)32(13-16-7-2-4-10-19(16)26)24(29-22)31-12-6-9-18(27)15-31/h2-5,7-8,10-11,18H,6,9,12-15,27-28H2,1H3.

What are the key properties of 1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione?

1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 538.45 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 89289254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).