3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

  • Description:
  • Formula: C29H27F3N6O
  • Molar mass: 532.6 g mol-1
  • InChI Key: PHXJVRSECIGDHY-UHFFFAOYSA-N
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

Identifiers (23)

  • Standard InChI: InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39) (Source: PubChem)
  • IUPAC Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (Source: PubChem)
  • PubChem CID: 24826799 (Source: PubChem)
  • SMILES String: CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5 (Source: PubChem)
  • Connectivity SMILES string: CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5 (Source: PubChem)
  • Standard InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N (Source: PubChem)
  • CAS Registry Number: 943319-70-8 (Source: PubChem)
  • ChEBI ID: CHEBI:78543 (Source: PubChem)
  • ChEMBL ID: CHEMBL1171837 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID50163917 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID50241426 (Source: PubChem)
  • European Community Number: 851-222-7 (Source: PubChem)
  • Wikidata ID: Q198728 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EA05 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Ponatinib (Source: ChEMBL)
  • British National Formulary: Ponatinib (Source: ChEMBL)
  • Connectivity SMILES string: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 (Source: ChEMBL)
  • International Nonproprietary Name: Ponatinib (Source: ChEMBL)
  • Merck Index Name: Ponatinib (Source: ChEMBL)
  • Preferred Name: PONATINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39) (Source: ChEMBL)
  • Standard InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N (Source: ChEMBL)
  • US Adopted Name: Ponatinib (Source: ChEMBL)

    • Sources: PubChem (13) ChEMBL (10)

    Data (32)

  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 4.1 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 532.21984399 Da (Source: PubChem)
  • Molecule statistics: 39 (Source: PubChem)
  • Molecule statistics: 8 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 910 (Source: PubChem)
  • Stuctural analysis: 406.3 (Source: PubChem)
  • Mass parameters: 532.6 g/mol (Source: PubChem)
  • Mass parameters: 532.21984399 Da (Source: PubChem)
  • Molecule statistics: 6 (Source: PubChem)
  • Surface parameters: 65.8 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 4 (Source: ChEMBL)
  • Thermodynamic parameters: 4.46 (Source: ChEMBL)
  • Molecule statistics: 39 (Source: ChEMBL)
  • Molecule statistics: 6 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)
  • Mass parameters: 532.57 g/mol (Source: ChEMBL)
  • Mass parameters: 532.57 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.80 (Source: ChEMBL)
  • Molecule statistics: 65.77 (Source: ChEMBL)
  • Molecule statistics: 0.39 (Source: ChEMBL)
  • Molecule statistics: 4 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)

    • Sources: PubChem (20) ChEMBL (12)

    Information (7)

  • Chemical formula: C29H27F3N6O (Source: PubChem)
  • Chirality: 2 (Source: ChEMBL)
  • Chemical formula: C29H27F3N6O (Source: ChEMBL)
  • Molecule type: Small molecule (Source: ChEMBL)
  • Passes the rule of three : N (Source: ChEMBL)
  • USAN STEM Defintion: tyrosine kinase inhibitors (Source: ChEMBL)
  • USAN STEM: -tinib (Source: ChEMBL)

    • Sources: PubChem (1) ChEMBL (6)