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    4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxopyridin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide

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    2D Structure
    Also known as: Lrk-4189, 3063346-83-5, Schembl31333887, Gtpl14199, Lrk4189, Yqf2552
    Molecular Formula
    C43H49F2N9O4
    Molecular Weight
    793.9  g/mol
    InChI Key
    JESQZBCEODMQQE-FYVYCVFMSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide
    2.1.2 InChI
    InChI=1S/C43H49F2N9O4/c44-34-25-31(47-36-16-18-38(55)50-42(36)58)13-17-37(34)53-22-20-52(21-23-53)32-14-7-27(8-15-32)41(57)48-29-9-11-30(12-10-29)49-43-46-26-35(45)40(51-43)28-4-3-5-33(24-28)54-19-2-1-6-39(54)56/h1-6,13,17,19,24-27,29-30,32,36,47H,7-12,14-16,18,20-23H2,(H,48,57)(H,46,49,51)(H,50,55,58)/t27?,29?,30?,32?,36-/m0/s1
    2.1.3 InChI Key
    JESQZBCEODMQQE-FYVYCVFMSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Lrk-4189

    2. 3063346-83-5

    3. Schembl31333887

    4. Gtpl14199

    5. Lrk4189

    6. Yqf2552

    7. Ex-a13991

    8. Compound 319 [wo2024233846]

    9. Trans-(4r)-4-(4-(4-(((s)-2,6-dioxopiperidin-3-yl)amino)-2-fluorophenyl)piperazin-1-yl)-n-((1r,4r)-4-((5-fluoro-4-(3-(2-oxopyridin-1(2h)-yl)phenyl)pyrimidin-2-yl)amino)cyclohexyl)cyclohexane-1-carboxamide

    2.3 Create Date
    2024-12-18
    3 Chemical and Physical Properties
    Molecular Weight 793.9 g/mol
    Molecular Formula C43H49F2N9O4
    XLogP35.1
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count10
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area152
    Heavy Atom Count58
    Formal Charge0
    Complexity1510
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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