5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

  • Description:
  • Formula: C29H39ClN7O2P
  • Molar mass: 584.1 g mol-1
  • InChI Key: AILRADAXUVEEIR-UHFFFAOYSA-N
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

Identifiers (23)

  • Standard InChI: InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34) (Source: PubChem)
  • IUPAC Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (Source: PubChem)
  • PubChem CID: 68165256 (Source: PubChem)
  • SMILES String: CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)NC5=CC=CC=C5P(=O)(C)C)Cl)OC (Source: PubChem)
  • Connectivity SMILES string: CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)NC5=CC=CC=C5P(=O)(C)C)Cl)OC (Source: PubChem)
  • Standard InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N (Source: PubChem)
  • CAS Registry Number: 1197953-54-0 (Source: PubChem)
  • ChEBI ID: CHEBI:232810 (Source: PubChem)
  • ChEMBL ID: CHEMBL3545311 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID501513495 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID501027929 (Source: PubChem)
  • Wikidata ID: Q27456393 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01ED04 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Brigatinib (Source: ChEMBL)
  • British National Formulary: Brigatinib (Source: ChEMBL)
  • Connectivity SMILES string: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 (Source: ChEMBL)
  • European Medicines Agency Name: Brigatinib (Source: ChEMBL)
  • International Nonproprietary Name: Brigatinib (Source: ChEMBL)
  • Merck Index Name: Brigatinib (Source: ChEMBL)
  • Preferred Name: BRIGATINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34) (Source: ChEMBL)
  • Standard InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N (Source: ChEMBL)
  • US Adopted Name: Brigatinib (Source: ChEMBL)

    • Sources: PubChem (12) ChEMBL (11)

    Data (41)

  • Mass parameters: 583.2591382 (Source: PubChem)
  • Surface parameters: 85.9 (Source: PubChem)
  • Thermodynamic parameters: 4.6 (Source: PubChem)
  • Molecule statistics: 2 (Source: PubChem)
  • Molecule statistics: 9 (Source: PubChem)
  • Surface parameters: 40 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 8 (Source: PubChem)
  • Stuctural analysis: 835 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 4.6 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 583.2591382 Da (Source: PubChem)
  • Molecule statistics: 40 (Source: PubChem)
  • Molecule statistics: 9 (Source: PubChem)
  • Molecule statistics: 2 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 835 (Source: PubChem)
  • Stuctural analysis: 446.9 (Source: PubChem)
  • Mass parameters: 584.1 g/mol (Source: PubChem)
  • Mass parameters: 583.2591382 Da (Source: PubChem)
  • Molecule statistics: 8 (Source: PubChem)
  • Surface parameters: 85.9 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3 (Source: ChEMBL)
  • Thermodynamic parameters: 5.09 (Source: ChEMBL)
  • Molecule statistics: 40 (Source: ChEMBL)
  • Molecule statistics: 9 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)
  • Mass parameters: 584.11 g/mol (Source: ChEMBL)
  • Mass parameters: 584.11 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.32 (Source: ChEMBL)
  • Molecule statistics: 85.86 (Source: ChEMBL)
  • Molecule statistics: 0.35 (Source: ChEMBL)
  • Molecule statistics: 8 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)

    • Sources: PubChem (29) ChEMBL (12)

    Information (8)

  • Chemical formula: C29H39ClN7O2P (Source: PubChem)
  • Chirality: 2 (Source: ChEMBL)
  • Chemical formula: C29H39ClN7O2P (Source: ChEMBL)
  • Molecule type: Small molecule (Source: ChEMBL)
  • Natural product: 1 (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 (7)