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

C30H25N7O3 — CID 155718109

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

4-[8-(but-2-ynoylamino)-3-[(2R)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 155718109) has the molecular formula C30H25N7O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is 4-[8-(but-2-ynoylamino)-3-[(2R)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[8-(but-2-ynoylamino)-3-[(2R)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 155718109
• Molecular Formula: C30H25N7O3
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.20
• IUPAC Name: 4-[8-(but-2-ynoylamino)-3-[(2R)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• SMILES: CC#CC(=O)Nc1nccn2c([C@H]3CCCN3C(=O)C#CC)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12
• InChI: InChI=1S/C30H25N7O3/c1-3-8-24(38)34-28-27-26(20-12-14-21(15-13-20)30(40)33-23-11-5-6-16-31-23)35-29(37(27)19-17-32-28)22-10-7-18-36(22)25(39)9-4-2/h5-6,11-17,19,22H,7,10,18H2,1-2H3,(H,31,33,40)(H,32,34,38)/t22-/m1/s1
• InChIKey: CGHYRQPNVMQJOS-JOCHJYFZSA-N
• XLogP: 3.69
• TPSA: 121.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
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-(but-2-ynoylamino)-3-[(2R)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[8-(but-2-ynoylamino)-3-[(2R)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 155718109) is 4-[8-(but-2-ynoylamino)-3-[(2R)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

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

The canonical SMILES for 4-[8-(but-2-ynoylamino)-3-[(2R)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is CC#CC(=O)Nc1nccn2c([C@H]3CCCN3C(=O)C#CC)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.

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

The InChIKey is CGHYRQPNVMQJOS-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H25N7O3/c1-3-8-24(38)34-28-27-26(20-12-14-21(15-13-20)30(40)33-23-11-5-6-16-31-23)35-29(37(27)19-17-32-28)22-10-7-18-36(22)25(39)9-4-2/h5-6,11-17,19,22H,7,10,18H2,1-2H3,(H,31,33,40)(H,32,34,38)/t22-/m1/s1.

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

4-[8-(but-2-ynoylamino)-3-[(2R)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 531.58 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(but-2-ynoylamino)-3-[(2R)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 155718109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).