N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide

  • Description:
  • Formula: C23H22N6O2
  • Molar mass: 414.5 g mol-1
  • InChI Key: ZVHNDZWQTBEVRY-UHFFFAOYSA-N
N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide

Identifiers (20)

  • Standard InChI: InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28) (Source: PubChem)
  • IUPAC Name: N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (Source: PubChem)
  • PubChem CID: 25062766 (Source: PubChem)
  • SMILES String: C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#N (Source: PubChem)
  • Connectivity SMILES string: C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#N (Source: PubChem)
  • Standard InChIKey: ZVHNDZWQTBEVRY-UHFFFAOYSA-N (Source: PubChem)
  • CAS Registry Number: 1056634-68-4 (Source: PubChem)
  • ChEBI ID: CHEBI:91407 (Source: PubChem)
  • ChEMBL ID: CHEMBL1078178 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID30200399 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID801026049 (Source: PubChem)
  • Wikidata ID: Q252602 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EJ04 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Momelotinib (Source: ChEMBL)
  • Connectivity SMILES string: N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 (Source: ChEMBL)
  • International Nonproprietary Name: Momelotinib (Source: ChEMBL)
  • Preferred Name: MOMELOTINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28) (Source: ChEMBL)
  • Standard InChIKey: ZVHNDZWQTBEVRY-UHFFFAOYSA-N (Source: ChEMBL)
  • US Adopted Name: Momelotinib (Source: ChEMBL)

    • Sources: PubChem (12) ChEMBL (8)

    Data (31)

  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 2.6 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 414.18042397 Da (Source: PubChem)
  • Molecule statistics: 31 (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Molecule statistics: 2 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 615 (Source: PubChem)
  • Stuctural analysis: 322 (Source: PubChem)
  • Mass parameters: 414.5 g/mol (Source: PubChem)
  • Mass parameters: 414.18042397 Da (Source: PubChem)
  • Molecule statistics: 6 (Source: PubChem)
  • Surface parameters: 103 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3 (Source: ChEMBL)
  • Thermodynamic parameters: 2.98 (Source: ChEMBL)
  • Molecule statistics: 31 (Source: ChEMBL)
  • Molecule statistics: 7 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)
  • Mass parameters: 414.47 g/mol (Source: ChEMBL)
  • Mass parameters: 414.47 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.88 (Source: ChEMBL)
  • Molecule statistics: 103.17 (Source: ChEMBL)
  • Molecule statistics: 0.60 (Source: ChEMBL)
  • Molecule statistics: 6 (Source: ChEMBL)

    • Sources: PubChem (20) ChEMBL (11)

    Information (8)

  • Chemical formula: C23H22N6O2 (Source: PubChem)
  • Chirality: 2 (Source: ChEMBL)
  • Chemical formula: C23H22N6O2 (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)