2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]oxy]pyridine-3-carbonitrile

C21H24N8O3 — CID 70292471

About 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]oxy]pyridine-3-carbonitrile

2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]oxy]pyridine-3-carbonitrile (PubChem CID 70292471) has the molecular formula C21H24N8O3 and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]oxy]pyridine-3-carbonitrile
• PubChem CID: 70292471
• Molecular Formula: C21H24N8O3
• Molecular Weight: 436.48 g/mol
• Exact Mass: 436.20
• IUPAC Name: 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]oxy]pyridine-3-carbonitrile
• SMILES: CC#CCN1c2c(n(C)c(=O)n(Oc3ncccc3C#N)c2=O)NC1N1CCCC(N)C1
• InChI: InChI=1S/C21H24N8O3/c1-3-4-11-28-16-17(25-20(28)27-10-6-8-15(23)13-27)26(2)21(31)29(19(16)30)32-18-14(12-22)7-5-9-24-18/h5,7,9,15,20,25H,6,8,10-11,13,23H2,1-2H3
• InChIKey: PTVYJAMGZHLHME-UHFFFAOYSA-N
• XLogP: -0.38
• TPSA: 134.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.48
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-dioxo-8,9-dihydropurin-1-yl]oxy]pyridine-3-carbonitrile?

The IUPAC name of 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]oxy]pyridine-3-carbonitrile (CID 70292471) is 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]oxy]pyridine-3-carbonitrile.

What is the SMILES notation for 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]oxy]pyridine-3-carbonitrile?

The canonical SMILES for 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]oxy]pyridine-3-carbonitrile is CC#CCN1c2c(n(C)c(=O)n(Oc3ncccc3C#N)c2=O)NC1N1CCCC(N)C1.

What is the InChIKey of 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]oxy]pyridine-3-carbonitrile?

The InChIKey is PTVYJAMGZHLHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O3/c1-3-4-11-28-16-17(25-20(28)27-10-6-8-15(23)13-27)26(2)21(31)29(19(16)30)32-18-14(12-22)7-5-9-24-18/h5,7,9,15,20,25H,6,8,10-11,13,23H2,1-2H3.

What are the key properties of 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]oxy]pyridine-3-carbonitrile?

2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 436.48 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 11 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-dioxo-8,9-dihydropurin-1-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 70292471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).