4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(5-pyrrolidin-1-yl-3H-azepin-2-yl)benzamide

C31H32N8O2 — CID 166775459

About 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(5-pyrrolidin-1-yl-3H-azepin-2-yl)benzamide

4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(5-pyrrolidin-1-yl-3H-azepin-2-yl)benzamide (PubChem CID 166775459) has the molecular formula C31H32N8O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(5-pyrrolidin-1-yl-3H-azepin-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(5-pyrrolidin-1-yl-3H-azepin-2-yl)benzamide
• PubChem CID: 166775459
• Molecular Formula: C31H32N8O2
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.26
• IUPAC Name: 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(5-pyrrolidin-1-yl-3H-azepin-2-yl)benzamide
• SMILES: CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)NC3=NC=CC(N4CCCC4)=CC3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C31H32N8O2/c1-2-6-26(40)38-19-5-7-24(38)30-36-27(28-29(32)34-16-20-39(28)30)21-8-10-22(11-9-21)31(41)35-25-13-12-23(14-15-33-25)37-17-3-4-18-37/h8-12,14-16,20,24H,3-5,7,13,17-19H2,1H3,(H2,32,34)(H,33,35,41)
• InChIKey: DFUINTXIHVIPNL-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 121.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(5-pyrrolidin-1-yl-3H-azepin-2-yl)benzamide?

The IUPAC name of 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(5-pyrrolidin-1-yl-3H-azepin-2-yl)benzamide (CID 166775459) is 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(5-pyrrolidin-1-yl-3H-azepin-2-yl)benzamide.

What is the SMILES notation for 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(5-pyrrolidin-1-yl-3H-azepin-2-yl)benzamide?

The canonical SMILES for 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(5-pyrrolidin-1-yl-3H-azepin-2-yl)benzamide is CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)NC3=NC=CC(N4CCCC4)=CC3)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-(5-pyrrolidin-1-yl-3H-azepin-2-yl)benzamide?

The InChIKey is DFUINTXIHVIPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2/c1-2-6-26(40)38-19-5-7-24(38)30-36-27(28-29(32)34-16-20-39(28)30)21-8-10-22(11-9-21)31(41)35-25-13-12-23(14-15-33-25)37-17-3-4-18-37/h8-12,14-16,20,24H,3-5,7,13,17-19H2,1H3,(H2,32,34)(H,33,35,41).

What are the key properties of 4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(5-pyrrolidin-1-yl-3H-azepin-2-yl)benzamide?

4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(5-pyrrolidin-1-yl-3H-azepin-2-yl)benzamide has a molecular weight of 548.65 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-(5-pyrrolidin-1-yl-3H-azepin-2-yl)benzamide is sourced from PubChem (CID 166775459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).