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

C23H19N7O2 — CID 90186394

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

4-[8-amino-3-[(but-2-ynoylamino)methyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 90186394) has the molecular formula C23H19N7O2 and a molecular weight of 425.45 g/mol. Its IUPAC name is 4-[8-amino-3-[(but-2-ynoylamino)methyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(but-2-ynoylamino)methyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 90186394
• Molecular Formula: C23H19N7O2
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.16
• IUPAC Name: 4-[8-amino-3-[(but-2-ynoylamino)methyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• SMILES: CC#CC(=O)NCc1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C23H19N7O2/c1-2-5-19(31)27-14-18-29-20(21-22(24)26-12-13-30(18)21)15-7-9-16(10-8-15)23(32)28-17-6-3-4-11-25-17/h3-4,6-13H,14H2,1H3,(H2,24,26)(H,27,31)(H,25,28,32)
• InChIKey: DVTYRHQKCQAYEV-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 127.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
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-[(but-2-ynoylamino)methyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[8-amino-3-[(but-2-ynoylamino)methyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 90186394) is 4-[8-amino-3-[(but-2-ynoylamino)methyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

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

The canonical SMILES for 4-[8-amino-3-[(but-2-ynoylamino)methyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is CC#CC(=O)NCc1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.

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

The InChIKey is DVTYRHQKCQAYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O2/c1-2-5-19(31)27-14-18-29-20(21-22(24)26-12-13-30(18)21)15-7-9-16(10-8-15)23(32)28-17-6-3-4-11-25-17/h3-4,6-13H,14H2,1H3,(H2,24,26)(H,27,31)(H,25,28,32).

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

4-[8-amino-3-[(but-2-ynoylamino)methyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 425.45 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(but-2-ynoylamino)methyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 90186394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).