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    Chemistry

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    Also known as: 1421783-64-3, Gzd824, Gzd-824 dimesylate, D-824 dimesylate, Npj9aw8azr, Olverembatinib (dimesylate)
    Molecular Formula
    C31H35F3N6O7S2
    Molecular Weight
    724.8  g/mol
    InChI Key
    LEVIGHXVOVROGW-UHFFFAOYSA-N
    FDA UNII
    NPJ9AW8AZR
    HQP1351
    1 2D Structure

    HQP1351

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methanesulfonic acid;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
    2.1.2 InChI
    InChI=1S/C29H27F3N6O.2CH4O3S/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38;2*1-5(2,3)4/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36);2*1H3,(H,2,3,4)
    2.1.3 InChI Key
    LEVIGHXVOVROGW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CC5=C(NN=C5)N=C4.CS(=O)(=O)O.CS(=O)(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    NPJ9AW8AZR
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-((1h-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)-4-methyl-n-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide

    2. 4-methyl-n-(4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(1h-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)benzamide

    3. Benzamide, 4-methyl-n-(4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(1h-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)-, Methanesulfonate (1:2)

    4. D-824

    5. D-824 Dimesylate

    6. D824

    7. Gzd-824

    8. Gzd-824 Dimesylate

    9. Gzd824

    10. Hqp-1351

    11. Hqp-1351 Dimesylate

    12. Hqp1351

    13. Hqp1351 Dimesylate

    14. Olverembatinib

    15. Olverembatinib Dimesylate

    2.3.2 Depositor-Supplied Synonyms

    1. 1421783-64-3

    2. Gzd824

    3. Gzd-824 Dimesylate

    4. D-824 Dimesylate

    5. Npj9aw8azr

    6. Olverembatinib (dimesylate)

    7. Methanesulfonic Acid;4-methyl-n-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1h-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide

    8. Olverembatinib Dimesylate

    9. Hqp1351 Dimesylate

    10. Hqp-1351 Dimesylate

    11. Benzamide, 4-methyl-n-(4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(1h-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)-, Methanesulfonate (1:2)

    12. Unii-npj9aw8azr

    13. Schembl14953403

    14. Hms3653c17

    15. Bcp11025

    16. Ex-a1365

    17. Hy-15666a

    18. Akos026750482

    19. Ccg-270412

    20. Ac-35746

    21. Db-085418

    22. Cs-0020021

    23. S7194

    24. Sw219345-1

    25. 3-((1h-pyrazolo[3,4-b]pyridin-5-yl)ethynyl)-4-methyl-n-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide Dimethanesulfonate

    2.4 Create Date
    2013-06-11
    3 Chemical and Physical Properties
    Molecular Weight 724.8 g/mol
    Molecular Formula C31H35F3N6O7S2
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count6
    Exact Mass724.19607431 g/mol
    Monoisotopic Mass724.19607431 g/mol
    Topological Polar Surface Area203 Ų
    Heavy Atom Count49
    Formal Charge0
    Complexity1000
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3

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