(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

  • Description:
  • Formula: C24H25ClFN5O2
  • Molar mass: 469.9 g mol-1
  • InChI Key: LVXJQMNHJWSHET-AATRIKPKSA-N
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

Identifiers (15)

  • Standard InChI: InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+ (Source: PubChem)
  • IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (Source: PubChem)
  • PubChem CID: 11511120 (Source: PubChem)
  • SMILES String: COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)C=CCN4CCCCC4 (Source: PubChem)
  • CAS Registry Number: 1110813-31-4 (Source: PubChem)
  • Connectivity SMILES string: COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)C=CCN4CCCCC4 (Source: PubChem)
  • Standard InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N (Source: PubChem)
  • ChEMBL ID: CHEMBL2110732 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID8071984 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID50149493 (Source: PubChem)
  • Wikidata ID: Q17130597 (Source: PubChem)
  • Connectivity SMILES string: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1 (Source: ChEMBL)
  • Preferred Name: DACOMITINIB ANHYDROUS (Source: ChEMBL)
  • Standard InChI: InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+ (Source: ChEMBL)
  • Standard InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N (Source: ChEMBL)

    • Sources: PubChem (11) ChEMBL (4)

    Data (32)

  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Thermodynamic parameters: 4.4 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Mass parameters: 469.1680809 Da (Source: PubChem)
  • Molecule statistics: 33 (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Molecule statistics: 2 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 665 (Source: PubChem)
  • Stuctural analysis: 353.3 (Source: PubChem)
  • Mass parameters: 469.9 g/mol (Source: PubChem)
  • Mass parameters: 469.1680809 Da (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Surface parameters: 79.4 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3 (Source: ChEMBL)
  • Thermodynamic parameters: 5.16 (Source: ChEMBL)
  • Molecule statistics: 33 (Source: ChEMBL)
  • Molecule statistics: 6 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)
  • Mass parameters: 469.95 g/mol (Source: ChEMBL)
  • Mass parameters: 469.95 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.61 (Source: ChEMBL)
  • Molecule statistics: 79.38 (Source: ChEMBL)
  • Molecule statistics: 0.47 (Source: ChEMBL)
  • Molecule statistics: 7 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)

    • Sources: PubChem (20) ChEMBL (12)

    Information (7)

  • Chemical formula: C24H25ClFN5O2 (Source: PubChem)
  • Chirality: 2 (Source: ChEMBL)
  • Chemical formula: C24H25ClFN5O2 (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)