3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile

C21H23N9O2 — CID 149389017

About 3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile

3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile (PubChem CID 149389017) has the molecular formula C21H23N9O2 and a molecular weight of 433.48 g/mol. Its IUPAC name is 3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile
• PubChem CID: 149389017
• Molecular Formula: C21H23N9O2
• Molecular Weight: 433.48 g/mol
• Exact Mass: 433.20
• IUPAC Name: 3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile
• SMILES: CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nccnc1C#N)c(=O)n2C
• InChI: InChI=1S/C21H23N9O2/c1-3-4-10-29-17-18(26-20(29)28-9-5-6-14(23)12-28)27(2)21(32)30(19(17)31)13-16-15(11-22)24-7-8-25-16/h7-8,14H,5-6,9-10,12-13,23H2,1-2H3
• InChIKey: YNDVTDKMXMMQIW-UHFFFAOYSA-N
• XLogP: -0.44
• TPSA: 140.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.48
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	1
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 3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile?

The IUPAC name of 3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile (CID 149389017) is 3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile.

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

The canonical SMILES for 3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nccnc1C#N)c(=O)n2C.

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

The InChIKey is YNDVTDKMXMMQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O2/c1-3-4-10-29-17-18(26-20(29)28-9-5-6-14(23)12-28)27(2)21(32)30(19(17)31)13-16-15(11-22)24-7-8-25-16/h7-8,14H,5-6,9-10,12-13,23H2,1-2H3.

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

3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile has a molecular weight of 433.48 g/mol, XLogP of -0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 149389017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).