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    Technical details about CAS 330786-24-8, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 330786-24-8

    Manufacturers/Suppliers

    PharmaCompass

    Symbiotec: Global API manufacturer, specializing in Cortico-Steroids & Steroid-Hormone APIs.

    Metrochem has been delivering customized volume & quality products to customers across the world, taking utmost care of their needs.

    2D Structure
    1. Also known as: 330786-24-8, 4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidine, Ibrutinib n-2, Ibrutinib deacryloylpiperidine, 3-(4-phenoxyphenyl)-2h-pyrazolo[3,4-d]pyrimidin-4-amine, Mfcd20270360
    Molecular Formula
    C17H13N5O
    Molecular Weight
    303.32  g/mol
    InChI Key
    YYVUOZULIDAKRN-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
    2.1.2 InChI
    InChI=1S/C17H13N5O/c18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-10H,(H3,18,19,20,21,22)
    2.1.3 InChI Key
    YYVUOZULIDAKRN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)OC2=CC=C(C=C2)C3=C4C(=NC=NC4=NN3)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 330786-24-8

    2. 4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidine

    3. Ibrutinib N-2

    4. Ibrutinib Deacryloylpiperidine

    5. 3-(4-phenoxyphenyl)-2h-pyrazolo[3,4-d]pyrimidin-4-amine

    6. Mfcd20270360

    7. 1h-pyrazolo[3,4-d]pyrimidin-4-amine, 3-(4-phenoxyphenyl)-

    8. Ibrutinib Impurity 8

    9. Ibt4a

    10. 3-[4-phenoxyphenyl]pyrazole

    11. Schembl200349

    12. Chembl1242204

    13. Bcp08092

    14. Cs-m2418

    15. Zinc64527573

    16. Akos024464512

    17. Akos032949962

    18. Ds-7365

    19. Sb74532

    20. 3-(4-phenoxy-phenyl)-1(2)h-pyrazole

    21. Ac-28742

    22. Da-25126

    23. Hy-78727

    24. Sy032999

    25. Ft-0696694

    26. A852276

    27. Z2753057767

    28. 4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidine; 3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 303.32 g/mol
    Molecular Formula C17H13N5O
    XLogP33
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass303.11201006 g/mol
    Monoisotopic Mass303.11201006 g/mol
    Topological Polar Surface Area89.7 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity381
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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