4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

  • Description:
  • Formula: C28H22F3N7O
  • Molar mass: 529.5 g mol-1
  • InChI Key: HHZIURLSWUIHRB-UHFFFAOYSA-N
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

Identifiers (22)

  • Standard InChI: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) (Source: PubChem)
  • IUPAC Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (Source: PubChem)
  • PubChem CID: 644241 (Source: PubChem)
  • SMILES String: CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 (Source: PubChem)
  • CAS Registry Number: ['641571-10-0', '641571-10-0', '1353151-22-0'] (Source: PubChem)
  • Connectivity SMILES string: CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 (Source: PubChem)
  • Standard InChIKey: HHZIURLSWUIHRB-UHFFFAOYSA-N (Source: PubChem)
  • ChEBI ID: CHEBI:52172 (Source: PubChem)
  • ChEMBL ID: CHEMBL255863 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID3022663 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID5042663 (Source: PubChem)
  • Wikidata ID: Q412327 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EA03 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Nilotinib (Source: ChEMBL)
  • Connectivity SMILES string: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 (Source: ChEMBL)
  • International Nonproprietary Name: Nilotinib (Source: ChEMBL)
  • Merck Index Name: Nilotinib (Source: ChEMBL)
  • Preferred Name: NILOTINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) (Source: ChEMBL)
  • Standard InChIKey: HHZIURLSWUIHRB-UHFFFAOYSA-N (Source: ChEMBL)
  • US Adopted Name: Nilotinib (Source: ChEMBL)
  • US Pharmacopia Name: Nilotinib (Source: ChEMBL)

    • Sources: PubChem (12) ChEMBL (10)

    Data (32)

  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 4.9 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 529.18379284 Da (Source: PubChem)
  • Molecule statistics: 39 (Source: PubChem)
  • Molecule statistics: 9 (Source: PubChem)
  • Molecule statistics: 2 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 817 (Source: PubChem)
  • Stuctural analysis: 398 (Source: PubChem)
  • Mass parameters: 529.5 g/mol (Source: PubChem)
  • Mass parameters: 529.18379284 Da (Source: PubChem)
  • Molecule statistics: 6 (Source: PubChem)
  • Surface parameters: 97.6 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 5 (Source: ChEMBL)
  • Thermodynamic parameters: 6.36 (Source: ChEMBL)
  • Molecule statistics: 39 (Source: ChEMBL)
  • Molecule statistics: 7 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)
  • Mass parameters: 529.53 g/mol (Source: ChEMBL)
  • Mass parameters: 529.53 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.94 (Source: ChEMBL)
  • Molecule statistics: 97.62 (Source: ChEMBL)
  • Molecule statistics: 0.27 (Source: ChEMBL)
  • Molecule statistics: 6 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)

    • Sources: PubChem (20) ChEMBL (12)

    Information (7)

  • Chemical formula: C28H22F3N7O (Source: PubChem)
  • Chirality: 2 (Source: ChEMBL)
  • Chemical formula: C28H22F3N7O (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)