4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

  • Description:
  • Formula: C26H29Cl2N5O3
  • Molar mass: 530.4 g mol-1
  • InChI Key: UBPYILGKFZZVDX-UHFFFAOYSA-N
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

Identifiers (22)

  • Standard InChI: InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) (Source: PubChem)
  • IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile (Source: PubChem)
  • PubChem CID: 5328940 (Source: PubChem)
  • SMILES String: CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC (Source: PubChem)
  • Connectivity SMILES string: CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC (Source: PubChem)
  • Standard InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N (Source: PubChem)
  • CAS Registry Number: 380843-75-4 (Source: PubChem)
  • ChEBI ID: CHEBI:39112 (Source: PubChem)
  • ChEMBL ID: CHEMBL288441 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID40207910 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID10861568 (Source: PubChem)
  • Wikidata ID: Q894611 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EA04 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Bosutinib (Source: ChEMBL)
  • British National Formulary: Bosutinib (Source: ChEMBL)
  • Connectivity SMILES string: COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl (Source: ChEMBL)
  • International Nonproprietary Name: Bosutinib (Source: ChEMBL)
  • Merck Index Name: Bosutinib (Source: ChEMBL)
  • Preferred Name: BOSUTINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) (Source: ChEMBL)
  • Standard InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N (Source: ChEMBL)
  • US Adopted Name: Bosutinib (Source: ChEMBL)

    • Sources: PubChem (12) ChEMBL (10)

    Data (32)

  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 5.4 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 529.1647452 Da (Source: PubChem)
  • Molecule statistics: 36 (Source: PubChem)
  • Molecule statistics: 8 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 734 (Source: PubChem)
  • Stuctural analysis: 396.2 (Source: PubChem)
  • Mass parameters: 530.4 g/mol (Source: PubChem)
  • Mass parameters: 529.1647452 Da (Source: PubChem)
  • Molecule statistics: 9 (Source: PubChem)
  • Surface parameters: 82.9 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3 (Source: ChEMBL)
  • Thermodynamic parameters: 5.19 (Source: ChEMBL)
  • Molecule statistics: 36 (Source: ChEMBL)
  • Molecule statistics: 8 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)
  • Mass parameters: 530.46 g/mol (Source: ChEMBL)
  • Mass parameters: 530.46 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.36 (Source: ChEMBL)
  • Molecule statistics: 82.88 (Source: ChEMBL)
  • Molecule statistics: 0.38 (Source: ChEMBL)
  • Molecule statistics: 9 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)

    • Sources: PubChem (20) ChEMBL (12)

    Information (7)

  • Chemical formula: C26H29Cl2N5O3 (Source: PubChem)
  • Chirality: 2 (Source: ChEMBL)
  • Chemical formula: C26H29Cl2N5O3 (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)