5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

  • Description:
  • Formula: C28H36ClN5O3S
  • Molar mass: 558.1 g mol-1
  • InChI Key: VERWOWGGCGHDQE-UHFFFAOYSA-N
5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

Identifiers (23)

  • Standard InChI: InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34) (Source: PubChem)
  • IUPAC Name: 5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (Source: PubChem)
  • PubChem CID: 57379345 (Source: PubChem)
  • SMILES String: CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl (Source: PubChem)
  • Connectivity SMILES string: CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl (Source: PubChem)
  • Standard InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N (Source: PubChem)
  • CAS Registry Number: 1032900-25-6 (Source: PubChem)
  • ChEBI ID: CHEBI:78432 (Source: PubChem)
  • ChEMBL ID: CHEMBL2403108 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID50676118 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID10725373 (Source: PubChem)
  • European Community Number: 811-457-8 (Source: PubChem)
  • Wikidata ID: Q21011233 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01ED02 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Ceritinib (Source: ChEMBL)
  • Connectivity SMILES string: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 (Source: ChEMBL)
  • European Medicines Agency Name: Ceritinib (Source: ChEMBL)
  • International Nonproprietary Name: Ceritinib (Source: ChEMBL)
  • Japanese Adopted Name: Ceritinib (Source: ChEMBL)
  • Preferred Name: CERITINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34) (Source: ChEMBL)
  • Standard InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N (Source: ChEMBL)
  • US Adopted Name: Ceritinib (Source: ChEMBL)

    • Sources: PubChem (13) ChEMBL (10)

    Data (32)

  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 6.4 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 557.2227389 Da (Source: PubChem)
  • Molecule statistics: 38 (Source: PubChem)
  • Molecule statistics: 8 (Source: PubChem)
  • Molecule statistics: 3 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 835 (Source: PubChem)
  • Stuctural analysis: 424.8 (Source: PubChem)
  • Mass parameters: 558.1 g/mol (Source: PubChem)
  • Mass parameters: 557.2227389 Da (Source: PubChem)
  • Molecule statistics: 9 (Source: PubChem)
  • Surface parameters: 114 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3 (Source: ChEMBL)
  • Thermodynamic parameters: 6.36 (Source: ChEMBL)
  • Molecule statistics: 38 (Source: ChEMBL)
  • Molecule statistics: 8 (Source: ChEMBL)
  • Molecule statistics: 3 (Source: ChEMBL)
  • Mass parameters: 558.15 g/mol (Source: ChEMBL)
  • Mass parameters: 558.15 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.18 (Source: ChEMBL)
  • Molecule statistics: 105.24 (Source: ChEMBL)
  • Molecule statistics: 0.28 (Source: ChEMBL)
  • Molecule statistics: 9 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)

    • Sources: PubChem (20) ChEMBL (12)

    Information (8)

  • Chemical formula: C28H36ClN5O3S (Source: PubChem)
  • Chirality: 2 (Source: ChEMBL)
  • Chemical formula: C28H36ClN5O3S (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)