3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-thiophen-2-ylphenyl)benzamide

C33H33N7O2S — CID 151334571

About 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-thiophen-2-ylphenyl)benzamide

3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-thiophen-2-ylphenyl)benzamide (PubChem CID 151334571) has the molecular formula C33H33N7O2S and a molecular weight of 591.74 g/mol. Its IUPAC name is 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-thiophen-2-ylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-thiophen-2-ylphenyl)benzamide
• PubChem CID: 151334571
• Molecular Formula: C33H33N7O2S
• Molecular Weight: 591.74 g/mol
• Exact Mass: 591.24
• IUPAC Name: 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-thiophen-2-ylphenyl)benzamide
• SMILES: CN(C)C/C=C/C(=O)N1CCC[C@H]1c1nc(-c2cccc(C(=O)Nc3ccc(-c4cccs4)cc3)c2)c2c(N)nccn12
• InChI: InChI=1S/C33H33N7O2S/c1-38(2)17-5-11-28(41)39-18-4-9-26(39)32-37-29(30-31(34)35-16-19-40(30)32)23-7-3-8-24(21-23)33(42)36-25-14-12-22(13-15-25)27-10-6-20-43-27/h3,5-8,10-16,19-21,26H,4,9,17-18H2,1-2H3,(H2,34,35)(H,36,42)/b11-5+/t26-/m0/s1
• InChIKey: OJDXERYJEHGEBV-OKZAPEIBSA-N
• XLogP: 5.74
• TPSA: 108.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.74
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-thiophen-2-ylphenyl)benzamide?

The IUPAC name of 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-thiophen-2-ylphenyl)benzamide (CID 151334571) is 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-thiophen-2-ylphenyl)benzamide.

What is the SMILES notation for 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-thiophen-2-ylphenyl)benzamide?

The canonical SMILES for 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-thiophen-2-ylphenyl)benzamide is CN(C)C/C=C/C(=O)N1CCC[C@H]1c1nc(-c2cccc(C(=O)Nc3ccc(-c4cccs4)cc3)c2)c2c(N)nccn12.

What is the InChIKey of 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-thiophen-2-ylphenyl)benzamide?

The InChIKey is OJDXERYJEHGEBV-OKZAPEIBSA-N. The full InChI is InChI=1S/C33H33N7O2S/c1-38(2)17-5-11-28(41)39-18-4-9-26(39)32-37-29(30-31(34)35-16-19-40(30)32)23-7-3-8-24(21-23)33(42)36-25-14-12-22(13-15-25)27-10-6-20-43-27/h3,5-8,10-16,19-21,26H,4,9,17-18H2,1-2H3,(H2,34,35)(H,36,42)/b11-5+/t26-/m0/s1.

What are the key properties of 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-thiophen-2-ylphenyl)benzamide?

3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-thiophen-2-ylphenyl)benzamide has a molecular weight of 591.74 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-thiophen-2-ylphenyl)benzamide is sourced from PubChem (CID 151334571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).