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    Chemistry

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    Also known as: 1869057-83-9, Furmonertinib, Ast2818, Ast-2818, A49a7a5yn4, Ivesa
    Molecular Formula
    C28H31F3N8O2
    Molecular Weight
    568.6  g/mol
    InChI Key
    GHKOONMJXNWOIW-UHFFFAOYSA-N
    FDA UNII
    A49A7A5YN4
    Furmonertinib
    Alflutinib is an orally available selective inhibitor of the epidermal growth factor receptor (EGFR) mutant form T790M, with potential antineoplastic activity. Upon administration, alflutinib specifically binds to and inhibits the tyrosine kinase activity of EGFR T790M, a secondarily acquired resistance mutation. This prevents EGFR T790M-mediated signaling and leads to cell death in EGFR T790M-expressing tumor cells. EGFR, a receptor tyrosine kinase that is mutated in many tumor cell types, plays a key role in tumor cell proliferation and tumor vascularization. Compared to some other EGFR inhibitors, alflutinib may have therapeutic benefits in tumors with T790M-mediated drug resistance.
    1 2D Structure

    Furmonertinib

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]prop-2-enamide
    2.1.2 InChI
    InChI=1S/C28H31F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35)
    2.1.3 InChI Key
    GHKOONMJXNWOIW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(N=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OCC(F)(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    A49A7A5YN4
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Aflutinib

    2. Ast2818

    3. Furmonertinib

    4. Furmonertinib Mesylate

    5. Ivesa

    6. N-(2-(2-(dimethylamino)ethyl-methylamino)-5-((4-(1-methylindol-3-yl)pyrimidin-2-yl)amino)-6-(2,2,2-trifluoroethoxy)pyridin-3-yl)prop-2-enamide

    2.3.2 Depositor-Supplied Synonyms

    1. 1869057-83-9

    2. Furmonertinib

    3. Ast2818

    4. Ast-2818

    5. A49a7a5yn4

    6. Ivesa

    7. N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]prop-2-enamide

    8. N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-5-((4-(1-methyl-1h-indol-3-yl)pyrimidin-2-yl)amino)-6-(2,2,2-trifluoroethoxy)pyridin-3-yl)acrylamide

    9. 2-propenamide, N-(2-((2-(dimethylamino)ethyl)methylamino)-5-((4-(1-methyl-1h-indol-3-yl)-2-pyrimidinyl)amino)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl)-

    10. Aflutinib

    11. N-(2-(2-(dimethylamino)ethyl-methylamino)-5-((4-(1-methylindol-3-yl)pyrimidin-2-yl)amino)-6-(2,2,2-trifluoroethoxy)pyridin-3-yl)prop-2-enamide

    12. Alflutinib (pseudo Inn)

    13. Unii-a49a7a5yn4

    14. Furmonertinib [who-dd]

    15. Chembl4297258

    16. Schembl17490447

    17. Gtpl10477

    18. Bcp30339

    19. Example 3 [us10072002b2]

    20. Ex-a2868-1

    21. Ac-36862

    22. Hy-112870

    23. Alflutinib;ast-2818;ast 2818;ask120067;ask 120067;ask-120067

    2.4 Create Date
    2016-04-09
    3 Chemical and Physical Properties
    Molecular Weight 568.6 g/mol
    Molecular Formula C28H31F3N8O2
    XLogP34.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count11
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area100
    Heavy Atom Count41
    Formal Charge0
    Complexity865
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Protein Kinase Inhibitors

    Agents that inhibit PROTEIN KINASES. (See all compounds classified as Protein Kinase Inhibitors.)

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