N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

  • Description:
  • Formula: C27H32F2N8
  • Molar mass: 506.6 g mol-1
  • InChI Key: UZWDCWONPYILKI-UHFFFAOYSA-N
N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

Identifiers (24)

  • Standard InChI: InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) (Source: PubChem)
  • PubChem CID: 46220502 (Source: PubChem)
  • SMILES String: CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F (Source: PubChem)
  • Standard InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N (Source: PubChem)
  • Connectivity SMILES string: CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F (Source: PubChem)
  • IUPAC Name: N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (Source: PubChem)
  • ChEMBL ID: CHEMBL3301610 (Source: PubChem)
  • CAS Registry Number: 1231929-97-7 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID20673119 (Source: PubChem)
  • European Community Number: 806-670-8 (Source: PubChem)
  • Wikidata ID: Q23901483 (Source: PubChem)
  • ChEBI ID: CHEBI:233362 (Source: PubChem)
  • Preferred Name: ABEMACICLIB (Source: ChEMBL)
  • WHO ATC Classification Drug Code: L01EF03 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Abemaciclib (Source: ChEMBL)
  • British National Formulary: Abemaciclib (Source: ChEMBL)
  • European Medicines Agency Name: Abemaciclib (Source: ChEMBL)
  • International Nonproprietary Name: Abemaciclib (Source: ChEMBL)
  • Japanese Adopted Name: Abemaciclib (Source: ChEMBL)
  • Merck Index Name: Abemaciclib (Source: ChEMBL)
  • US Adopted Name: Abemaciclib (Source: ChEMBL)
  • Standard InChI: InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) (Source: ChEMBL)
  • Standard InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N (Source: ChEMBL)
  • Connectivity SMILES string: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1 (Source: ChEMBL)

    • Sources: PubChem (12) ChEMBL (12)

    Data (32)

  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3.8 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 506.27179938 Da (Source: PubChem)
  • Molecule statistics: 37 (Source: PubChem)
  • Molecule statistics: 9 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 723 (Source: PubChem)
  • Stuctural analysis: 390.5 ų (Source: PubChem)
  • Mass parameters: 506.6 g/mol (Source: PubChem)
  • Mass parameters: 506.27179938 Da (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Surface parameters: 75 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 4 (Source: ChEMBL)
  • Thermodynamic parameters: 4.94 (Source: ChEMBL)
  • Molecule statistics: 37 (Source: ChEMBL)
  • Molecule statistics: 8 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)
  • Mass parameters: 506.61 g/mol (Source: ChEMBL)
  • Mass parameters: 506.61 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.56 (Source: ChEMBL)
  • Molecule statistics: 75.00 (Source: ChEMBL)
  • Molecule statistics: 0.38 (Source: ChEMBL)
  • Molecule statistics: 7 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)

    • Sources: PubChem (20) ChEMBL (12)

    Information (7)

  • Chemical formula: C27H32F2N8 (Source: PubChem)
  • Chirality: 2 (Source: ChEMBL)
  • Molecule type: Small molecule (Source: ChEMBL)
  • Passes the rule of three : N (Source: ChEMBL)
  • USAN STEM Defintion: cyclin dependent kinase inhibitors (Source: ChEMBL)
  • USAN STEM: -ciclib (Source: ChEMBL)
  • Chemical formula: C27H32F2N8 (Source: ChEMBL)

    • Sources: PubChem (1) ChEMBL (6)