2-[8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-2-ylacetamide

C25H27ClN8O3 — CID 22508632

About 2-[8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-2-ylacetamide

2-[8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-2-ylacetamide (PubChem CID 22508632) has the molecular formula C25H27ClN8O3 and a molecular weight of 523.00 g/mol. Its IUPAC name is 2-[8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-2-ylacetamide
• PubChem CID: 22508632
• Molecular Formula: C25H27ClN8O3
• Molecular Weight: 523.00 g/mol
• Exact Mass: 522.19
• IUPAC Name: 2-[8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-2-ylacetamide
• SMILES: Cn1c(=O)n(CC(=O)Nc2ccccn2)c(=O)c2c1nc(N1CCCC(N)C1)n2Cc1ccccc1Cl
• InChI: InChI=1S/C25H27ClN8O3/c1-31-22-21(23(36)34(25(31)37)15-20(35)29-19-10-4-5-11-28-19)33(13-16-7-2-3-9-18(16)26)24(30-22)32-12-6-8-17(27)14-32/h2-5,7,9-11,17H,6,8,12-15,27H2,1H3,(H,28,29,35)
• InChIKey: VILFPFZLNGQDDH-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 133.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.00
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-2-ylacetamide?

The IUPAC name of 2-[8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-2-ylacetamide (CID 22508632) is 2-[8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-2-ylacetamide.

What is the SMILES notation for 2-[8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-2-ylacetamide?

The canonical SMILES for 2-[8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-2-ylacetamide is Cn1c(=O)n(CC(=O)Nc2ccccn2)c(=O)c2c1nc(N1CCCC(N)C1)n2Cc1ccccc1Cl.

What is the InChIKey of 2-[8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-2-ylacetamide?

The InChIKey is VILFPFZLNGQDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O3/c1-31-22-21(23(36)34(25(31)37)15-20(35)29-19-10-4-5-11-28-19)33(13-16-7-2-3-9-18(16)26)24(30-22)32-12-6-8-17(27)14-32/h2-5,7,9-11,17H,6,8,12-15,27H2,1H3,(H,28,29,35).

What are the key properties of 2-[8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-2-ylacetamide?

2-[8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-2-ylacetamide has a molecular weight of 523.00 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-2-ylacetamide is sourced from PubChem (CID 22508632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).