2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

C23H28N8O3 — CID 68830365

About 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 68830365) has the molecular formula C23H28N8O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 68830365
• Molecular Formula: C23H28N8O3
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.23
• IUPAC Name: 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)NCc1ccccn1)c(=O)n2C
• InChI: InChI=1S/C23H28N8O3/c1-3-4-12-30-19-20(27-22(30)29-11-7-8-16(24)14-29)28(2)23(34)31(21(19)33)15-18(32)26-13-17-9-5-6-10-25-17/h5-6,9-10,16H,7-8,11-15,24H2,1-2H3,(H,26,32)
• InChIKey: OPNQOCLNFLTDCO-UHFFFAOYSA-N
• XLogP: -0.44
• TPSA: 133.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 68830365) is 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-(pyridin-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-(pyridin-2-ylmethyl)acetamide is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)NCc1ccccn1)c(=O)n2C.

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

The InChIKey is OPNQOCLNFLTDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O3/c1-3-4-12-30-19-20(27-22(30)29-11-7-8-16(24)14-29)28(2)23(34)31(21(19)33)15-18(32)26-13-17-9-5-6-10-25-17/h5-6,9-10,16H,7-8,11-15,24H2,1-2H3,(H,26,32).

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

2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 464.53 g/mol, XLogP of -0.44, 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-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 68830365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).