4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane

C29H31N7O2 — CID 142457361

About 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane

4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane (PubChem CID 142457361) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane.

Molecular Properties

• Compound Name: 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane
• PubChem CID: 142457361
• Molecular Formula: C29H31N7O2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.25
• IUPAC Name: 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane
• SMILES: CC.CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)N(C)c3ccccn3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C27H25N7O2.C2H6/c1-3-7-22(35)33-16-6-8-20(33)26-31-23(24-25(28)30-15-17-34(24)26)18-10-12-19(13-11-18)27(36)32(2)21-9-4-5-14-29-21;1-2/h4-5,9-15,17,20H,6,8,16H2,1-2H3,(H2,28,30);1-2H3
• InChIKey: XWIMFSSCWRTMTL-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 109.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane?

The IUPAC name of 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane (CID 142457361) is 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane.

What is the SMILES notation for 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane?

The canonical SMILES for 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane is CC.CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)N(C)c3ccccn3)cc2)c2c(N)nccn12.

What is the InChIKey of 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane?

The InChIKey is XWIMFSSCWRTMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2.C2H6/c1-3-7-22(35)33-16-6-8-20(33)26-31-23(24-25(28)30-15-17-34(24)26)18-10-12-19(13-11-18)27(36)32(2)21-9-4-5-14-29-21;1-2/h4-5,9-15,17,20H,6,8,16H2,1-2H3,(H2,28,30);1-2H3.

What are the key properties of 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane?

4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane has a molecular weight of 509.61 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane is sourced from PubChem (CID 142457361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).