N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide

  • Description:
  • Formula: C27H32FN9O2
  • Molar mass: 533.6 g mol-1
  • InChI Key: GBLBJPZSROAGMF-SIYOEGHHSA-N
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide

Identifiers (9)

  • Standard InChI: InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1 (Source: PubChem)
  • IUPAC Name: N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide (Source: PubChem)
  • PubChem CID: 129073603 (Source: PubChem)
  • SMILES String: CC1=CC(=NN1)NC2=NC(=NC(=C2)C)C3CCC(CC3)(C(=O)NC(C)C4=CN=C(C=C4)N5C=C(C=N5)F)OC (Source: PubChem)
  • Connectivity SMILES string: CC1=CC(=NN1)NC2=NC(=NC(=C2)C)C3CCC(CC3)(C(=O)N[C@@H](C)C4=CN=C(C=C4)N5C=C(C=N5)F)OC (Source: PubChem)
  • ChEMBL ID: CHEMBL4582651 (Source: PubChem)
  • Connectivity SMILES string: COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1 (Source: ChEMBL)
  • Standard InChI: InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1 (Source: ChEMBL)
  • Standard InChIKey: GBLBJPZSROAGMF-SIYOEGHHSA-N (Source: ChEMBL)

    • Sources: PubChem (6) ChEMBL (3)

    Data (22)

  • Mass parameters: 533.26629946 (Source: PubChem)
  • Surface parameters: 136 (Source: PubChem)
  • Thermodynamic parameters: 3.1 (Source: PubChem)
  • Molecule statistics: 3 (Source: PubChem)
  • Molecule statistics: 9 (Source: PubChem)
  • Surface parameters: 39 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 8 (Source: PubChem)
  • Stuctural analysis: 816 (Source: PubChem)
  • Thermodynamic parameters: 4 (Source: ChEMBL)
  • Thermodynamic parameters: 4.20 (Source: ChEMBL)
  • Molecule statistics: 39 (Source: ChEMBL)
  • Molecule statistics: 9 (Source: ChEMBL)
  • Molecule statistics: 3 (Source: ChEMBL)
  • Mass parameters: 533.61 g/mol (Source: ChEMBL)
  • Mass parameters: 533.61 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.35 (Source: ChEMBL)
  • Molecule statistics: 135.53 (Source: ChEMBL)
  • Molecule statistics: 0.31 (Source: ChEMBL)
  • Molecule statistics: 8 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)

    • Sources: PubChem (10) ChEMBL (12)

    Information (5)

  • Chirality: -1 (Source: ChEMBL)
  • Inorganic: -1 (Source: ChEMBL)
  • Chemical formula: C27H32FN9O2 (Source: ChEMBL)
  • Passes the rule of three : N (Source: ChEMBL)
  • Prodrug: -1 (Source: ChEMBL)

    • Sources: ChEMBL (5)