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    Rocbrutinib

    DEVELOPMENTS

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    2D Structure
    Also known as: 2485861-07-0, Kd68l3grw2, Refchem:1098148, Rocbrutinib [inn], Orb1943502, Chembl5314539
    Molecular Formula
    C42H51N9O5
    Molecular Weight
    761.9  g/mol
    InChI Key
    OYJVFTNYBWVQHA-SANMLTNESA-N
    FDA UNII
    KD68L3GRW2
    ROCBRUTINIB is a small molecule drug with a maximum clinical trial phase of II and has 1 investigational indication.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
    2.1.2 InChI
    InChI=1S/C42H51N9O5/c1-6-37(53)45-32-20-28(7-8-34(32)49-14-13-48(23-26(49)2)29-10-17-56-18-11-29)44-38-41(55)47(5)24-33(46-38)30-9-12-43-39(31(30)25-52)51-16-15-50-35(40(51)54)19-27-21-42(3,4)22-36(27)50/h6-9,12,19-20,24,26,29,52H,1,10-11,13-18,21-23,25H2,2-5H3,(H,44,46)(H,45,53)/t26-/m0/s1
    2.1.3 InChI Key
    OYJVFTNYBWVQHA-SANMLTNESA-N
    2.2 Other Identifiers
    2.2.1 UNII
    KD68L3GRW2
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2485861-07-0

    2. Kd68l3grw2

    3. Refchem:1098148

    4. Rocbrutinib [inn]

    5. Orb1943502

    6. Chembl5314539

    7. Schembl21275352

    8. Schembl29463602

    9. Gtpl12875

    10. (s)-n-[5-[[6-[2-[7,7-dimethyl-1-oxo-3,4,7,8-tetrahydro-1h-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-2(6h)-yl]-3-(hydroxymethyl)-4-pyridyl]-4-methyl-3-oxo-3,4-dihydro-2-pyrazinyl]amino]-2-[2-methyl-4-(tetrahydro-2h-pyran-4-yl)piperazin-1-yl]phenyl]acrylamide

    11. Da-77517

    12. Sy394072

    13. Hy-156640

    14. Cs-0886785

    15. H40286

    16. 2-propenamide, N-[5-[[6-[2-(1,3,4,6,7,8-hexahydro-7,7-dimethyl-1-oxo-2h-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3,4-dihydro-4-methyl-3-oxo-2-pyrazinyl]amino]-2-[(2s)-2-methyl-4-(tetrahydro-2h-pyran-4-yl)-1-piperazinyl]phenyl]-

    17. N-[5-[[6-[2-(1,3,4,6,7,8-hexahydro-7,7-dimethyl-1-oxo-2h-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3,4-dihydro-4-methyl-3-oxo-2-pyrazinyl]amino]-2-[(2s)-2-methyl-4-(tetrahydro-2h-pyran-4-yl)-1-piperazinyl]phenyl]-2-propenamide

    18. N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)pyridin-4-yl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2s)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide

    2.4 Create Date
    2019-11-02
    3 Chemical and Physical Properties
    Molecular Weight 761.9 g/mol
    Molecular Formula C42H51N9O5
    XLogP32.7
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count9
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area148
    Heavy Atom Count56
    Formal Charge0
    Complexity1560
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1