4-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide

C27H28N7O2S+ — CID 89389262

About 4-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide

4-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide (PubChem CID 89389262) has the molecular formula C27H28N7O2S+ and a molecular weight of 514.64 g/mol. Its IUPAC name is 4-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 89389262
• Molecular Formula: C27H28N7O2S+
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.20
• IUPAC Name: 4-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide
• SMILES: CC#CC(=O)N1CCCCC1C1=C2C=NC=C[N+]2(N)C(c2ccc(C(=O)Nc3ncc(CC)s3)cc2)=N1
• InChI: InChI=1S/C27H27N7O2S/c1-3-7-23(35)33-14-6-5-8-21(33)24-22-17-29-13-15-34(22,28)25(31-24)18-9-11-19(12-10-18)26(36)32-27-30-16-20(4-2)37-27/h9-13,15-17,21H,4-6,8,14,28H2,1-2H3/p+1
• InChIKey: SOFHHDLFZFKSQN-UHFFFAOYSA-O
• XLogP: 3.58
• TPSA: 113.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 4-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide (CID 89389262) is 4-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 4-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 4-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide is CC#CC(=O)N1CCCCC1C1=C2C=NC=C[N+]2(N)C(c2ccc(C(=O)Nc3ncc(CC)s3)cc2)=N1.

What is the InChIKey of 4-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide?

The InChIKey is SOFHHDLFZFKSQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27N7O2S/c1-3-7-23(35)33-14-6-5-8-21(33)24-22-17-29-13-15-34(22,28)25(31-24)18-9-11-19(12-10-18)26(36)32-27-30-16-20(4-2)37-27/h9-13,15-17,21H,4-6,8,14,28H2,1-2H3/p+1.

What are the key properties of 4-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide?

4-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 514.64 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 89389262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).