N-(2,6-Diethylphenyl)-4,6-dihydro-3-[[4-(4-methyl-1-piperazinyl)benzoyl]amino]pyrrolo[3,4-c]pyrazole-5(1H)-carboxamide

Base Information

• Chemical Name: N-(2,6-Diethylphenyl)-4,6-dihydro-3-[[4-(4-methyl-1-piperazinyl)benzoyl]amino]pyrrolo[3,4-c]pyrazole-5(1H)-carboxamide
• CAS No.: 398493-79-3
• Molecular Formula: C28H35N7O2
• Molecular Weight: 501.62
• UNII: 65W8KZU2A4
• ChEMBL ID: CHEMBL363160
• DSSTox Substance ID: DTXSID10460035
• Nikkaji Number: J2.601.680K,J2.472.729G
• Pharos Ligand ID: 897HLNQZAXWP
• Wikidata: Q72462088
• Mol file: 398493-79-3.mol

Synonyms:PHA 680632;PHA-680632;PHA680632

Chemical Property of N-(2,6-Diethylphenyl)-4,6-dihydro-3-[[4-(4-methyl-1-piperazinyl)benzoyl]amino]pyrrolo[3,4-c]pyrazole-5(1H)-carboxamide

Chemical Property:

• Melting Point: 240-242 °C
• Boiling Point: 709 °C at 760 mmHg
• PKA: 12.26±0.70(Predicted)
• Flash Point: 382.6 °C
• PSA: 96.60000
• Density: 1.294 g/cm³
• LogP: 4.17310
• Solubility.: ≥50.2 mg/mL in DMSO; insoluble in EtOH; insoluble in H2O
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 501.28522338
• Heavy Atom Count: 37
• Complexity: 769

Purity/Quality:

98%min ^*data from raw suppliers

PHA-680632 >98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC1=C(C(=CC=C1)CC)NC(=O)N2CC3=C(C2)NN=C3NC(=O)C4=CC=C(C=C4)N5CCN(CC5)C