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    Rilzabrutinib

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    2D Structure
    Also known as: Prn1008, 1575596-29-0, Prn-1008, Rilzabrutinib, (e)-, 5g1we425bi, Prn1008, (e)-
    Molecular Formula
    C36H40FN9O3
    Molecular Weight
    665.8  g/mol
    InChI Key
    LCFFREMLXLZNHE-GBOLQPHISA-N
    FDA UNII
    5G1WE425BI
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
    2.1.2 InChI
    InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1
    2.1.3 InChI Key
    LCFFREMLXLZNHE-GBOLQPHISA-N
    2.1.4 Canonical SMILES
    CC(C)(C=C(C#N)C(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=C(C=C(C=C4)OC5=CC=CC=C5)F)N)N6CCN(CC6)C7COC7
    2.1.5 Isomeric SMILES
    CC(C)(/C=C(\C#N)/C(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=C(C=C(C=C4)OC5=CC=CC=C5)F)N)N6CCN(CC6)C7COC7
    2.2 Other Identifiers
    2.2.1 UNII
    5G1WE425BI
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Prn1008

    2. 1575596-29-0

    3. Prn-1008

    4. Rilzabrutinib, (e)-

    5. 5g1we425bi

    6. Prn1008, (e)-

    7. (e)-2-[(3r)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

    8. Prn-1008, (e)-

    9. (r,e)-2-(3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)-4-methyl-4-(4-(oxetan-3-yl)piperazin-1-yl)pent-2-enenitrile

    10. (2e)-2-{(3r)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

    11. 1575591-66-0

    12. 2-((3r)-2-(4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo(3,4-d)pyrimidin-1-yl)piperdine-1-carbonyl)-4-methyl-4(4-(oxetan-3-yl)piperazin-1-yl-(e)-pent-2-enenitrile

    13. Rilzabrutinib [inn]

    14. Rilzabrutinib [usan]

    15. Unii-nwn58m4f5t

    16. Rilzabrutinib (usan/inn)

    17. Nwn58m4f5t

    18. Unii-5g1we425bi

    19. Gtpl9993

    20. Chembl3702854

    21. Schembl15506003

    22. Bdbm143212

    23. (r)-2-(3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)-4-methyl-4-(4-(oxetan-3-yl)piperazin-1-yl)pent-2-enenitrile

    24. Ex-a4524

    25. Prn 1008

    26. Bdbm50557485

    27. Nsc812901

    28. Who 10966

    29. Nsc-812901

    30. Example 31 [wo2014039899]

    31. Ac-36557

    32. Hy-112166

    33. Cs-0043590

    34. D11873

    35. D87222

    36. Us8940744, 31

    37. Q50825085

    38. (e/z)-(r)-2-(3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo(3,4-d)pyrimidin-1-yl)piperidine-1-carbonyl)-4-methyl-4-(4-(oxetan-3-yl)piperazin-1-yl)pent-2-enenitrile

    39. 1-piperidinepropanenitrile, 3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo(3,4-d)pyrimidin-1-yl)-alpha-(2-methyl-2-(4-(3-oxetanyl)-1-piperazinyl)propylidene)-beta-oxo-, (alphae/z,3r)-

    40. 1-piperidinepropanenitrile, 3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1hpyrazolo(3,4-d)pyrimidin-1-yl)-alpha-(2-methyl-2-(4-(3-oxetanyl)-1-piperazinyl)propylidene)-beta-oxo-, (3r)-

    2.4 Create Date
    2014-04-07
    3 Chemical and Physical Properties
    Molecular Weight 665.8 g/mol
    Molecular Formula C36H40FN9O3
    XLogP33.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count8
    Exact Mass665.32381433 g/mol
    Monoisotopic Mass665.32381433 g/mol
    Topological Polar Surface Area139 Ų
    Heavy Atom Count49
    Formal Charge0
    Complexity1230
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of immune thrombocytopenia