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

C26H27BrN6O3 — CID 22508586

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

8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione (PubChem CID 22508586) has the molecular formula C26H27BrN6O3 and a molecular weight of 551.45 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
• PubChem CID: 22508586
• Molecular Formula: C26H27BrN6O3
• Molecular Weight: 551.45 g/mol
• Exact Mass: 550.13
• IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
• SMILES: Cn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(N1CCCC(N)C1)n2Cc1ccccc1Br
• InChI: InChI=1S/C26H27BrN6O3/c1-30-23-22(24(35)33(26(30)36)16-21(34)17-8-3-2-4-9-17)32(14-18-10-5-6-12-20(18)27)25(29-23)31-13-7-11-19(28)15-31/h2-6,8-10,12,19H,7,11,13-16,28H2,1H3
• InChIKey: OWWHPGUQJPBOIB-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 108.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.45
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione (CID 22508586) is 8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione.

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

The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione is Cn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(N1CCCC(N)C1)n2Cc1ccccc1Br.

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

The InChIKey is OWWHPGUQJPBOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN6O3/c1-30-23-22(24(35)33(26(30)36)16-21(34)17-8-3-2-4-9-17)32(14-18-10-5-6-12-20(18)27)25(29-23)31-13-7-11-19(28)15-31/h2-6,8-10,12,19H,7,11,13-16,28H2,1H3.

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

8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione has a molecular weight of 551.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione is sourced from PubChem (CID 22508586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).