4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridazin-3-ylbenzamide

C28H31N9O2 — CID 90186243

About 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridazin-3-ylbenzamide

4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridazin-3-ylbenzamide (PubChem CID 90186243) has the molecular formula C28H31N9O2 and a molecular weight of 525.62 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridazin-3-ylbenzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridazin-3-ylbenzamide
• PubChem CID: 90186243
• Molecular Formula: C28H31N9O2
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.26
• IUPAC Name: 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridazin-3-ylbenzamide
• SMILES: CN(C)C/C=C/C(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cccnn3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C28H31N9O2/c1-35(2)16-6-9-23(38)36-17-4-3-7-21(36)27-33-24(25-26(29)30-15-18-37(25)27)19-10-12-20(13-11-19)28(39)32-22-8-5-14-31-34-22/h5-6,8-15,18,21H,3-4,7,16-17H2,1-2H3,(H2,29,30)(H,32,34,39)/b9-6+/t21-/m0/s1
• InChIKey: UYSJGBPWRLOMCY-JLXBBBJOSA-N
• XLogP: 3.19
• TPSA: 134.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridazin-3-ylbenzamide (CID 90186243) is 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridazin-3-ylbenzamide.

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

The canonical SMILES for 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridazin-3-ylbenzamide is CN(C)C/C=C/C(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cccnn3)cc2)c2c(N)nccn12.

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

The InChIKey is UYSJGBPWRLOMCY-JLXBBBJOSA-N. The full InChI is InChI=1S/C28H31N9O2/c1-35(2)16-6-9-23(38)36-17-4-3-7-21(36)27-33-24(25-26(29)30-15-18-37(25)27)19-10-12-20(13-11-19)28(39)32-22-8-5-14-31-34-22/h5-6,8-15,18,21H,3-4,7,16-17H2,1-2H3,(H2,29,30)(H,32,34,39)/b9-6+/t21-/m0/s1.

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

4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridazin-3-ylbenzamide has a molecular weight of 525.62 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridazin-3-ylbenzamide is sourced from PubChem (CID 90186243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).