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    CAS 1022150-12-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1022150-12-4, Btk inhibitor 1 r enantiomer, Ibt6a, Nr6gn4mc2r, Btk inhibitor 1 r-enantiomer, Ibrutinib n-desacryloyl impurity
    Molecular Formula
    C22H22N6O
    Molecular Weight
    386.4  g/mol
    InChI Key
    GPSQYTDPBDNDGI-MRXNPFEDSA-N
    FDA UNII
    NR6GN4MC2R
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
    2.1.2 InChI
    InChI=1S/C22H22N6O/c23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26)/t16-/m1/s1
    2.1.3 InChI Key
    GPSQYTDPBDNDGI-MRXNPFEDSA-N
    2.1.4 Canonical SMILES
    C1CC(CNC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
    2.1.5 Isomeric SMILES
    C1C[C@H](CNC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
    2.2 Other Identifiers
    2.2.1 UNII
    NR6GN4MC2R
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1022150-12-4

    2. Btk Inhibitor 1 R Enantiomer

    3. Ibt6a

    4. Nr6gn4mc2r

    5. Btk Inhibitor 1 R-enantiomer

    6. Ibrutinib N-desacryloyl Impurity

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

    8. (r)-3-(4-phenoxyphenyl)-1-(piperidin-3-yl)-1h-pyrazolo(3,4-d)pyrimidin-4-amine

    9. 1h-pyrazolo(3,4-d)pyrimidin-4-amine, 3-(4-phenoxyphenyl)-1-(3r)-3-piperidinyl-

    10. Mfcd20482137

    11. 1h-pyrazolo[3,4-d]pyrimidin-4-amine, 3-(4-phenoxyphenyl)-1-(3r)-3-piperidinyl-

    12. Unii-nr6gn4mc2r

    13. Schembl1614096

    14. Btk Inhibitor 1 (r Enantiomer)

    15. Amy19226

    16. Ex-a3594

    17. Hy-13036a

    18. Zinc95080215

    19. Akos024462875

    20. Ds-7364

    21. Ncgc00378594-02

    22. Bp-27839

    23. F10530

    24. (r)-3-(4-phenoxy Phenyl)-1-(piperidin-3-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine

    25. (r)-3-(4-phenoxyphenyl)-1-(piperidin-3-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-am Ine

    2.4 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 386.4 g/mol
    Molecular Formula C22H22N6O
    XLogP33.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass386.18550935 g/mol
    Monoisotopic Mass386.18550935 g/mol
    Topological Polar Surface Area90.9 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity521
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1