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

C22H26N8O3 — CID 68832501

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

2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-3-ylacetamide (PubChem CID 68832501) has the molecular formula C22H26N8O3 and a molecular weight of 450.50 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-3-ylacetamide.

Molecular Properties

• Compound Name: 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-3-ylacetamide
• PubChem CID: 68832501
• Molecular Formula: C22H26N8O3
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.21
• IUPAC Name: 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-3-ylacetamide
• SMILES: CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)Nc1cccnc1)c(=O)n2C
• InChI: InChI=1S/C22H26N8O3/c1-3-4-11-29-18-19(26-21(29)28-10-6-7-15(23)13-28)27(2)22(33)30(20(18)32)14-17(31)25-16-8-5-9-24-12-16/h5,8-9,12,15H,6-7,10-11,13-14,23H2,1-2H3,(H,25,31)
• InChIKey: XRFZJHMDBXXHGI-UHFFFAOYSA-N
• XLogP: -0.12
• TPSA: 133.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	-0.12
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-3-ylacetamide?

The IUPAC name of 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-3-ylacetamide (CID 68832501) is 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-3-ylacetamide.

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-3-ylacetamide?

The canonical SMILES for 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-3-ylacetamide is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)Nc1cccnc1)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-3-ylacetamide?

The InChIKey is XRFZJHMDBXXHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3/c1-3-4-11-29-18-19(26-21(29)28-10-6-7-15(23)13-28)27(2)22(33)30(20(18)32)14-17(31)25-16-8-5-9-24-12-16/h5,8-9,12,15H,6-7,10-11,13-14,23H2,1-2H3,(H,25,31).

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-3-ylacetamide?

2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-3-ylacetamide has a molecular weight of 450.50 g/mol, XLogP of -0.12, 5 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-3-ylacetamide is sourced from PubChem (CID 68832501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).