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    CAS 1022150-11-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1022150-11-3, Ibrutinib impurity 1, 1-piperidinecarboxylic acid, 3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]-, 1,1-dimethylethyl ester, (3r)-, Tert-butyl (3r)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate, (r)-tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate, Mfcd28167899
    Molecular Formula
    C27H30N6O3
    Molecular Weight
    486.6  g/mol
    InChI Key
    NTSAEGNFPKKRLX-LJQANCHMSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C27H30N6O3/c1-27(2,3)36-26(34)32-15-7-8-19(16-32)33-25-22(24(28)29-17-30-25)23(31-33)18-11-13-21(14-12-18)35-20-9-5-4-6-10-20/h4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H2,28,29,30)/t19-/m1/s1
    2.1.3 InChI Key
    NTSAEGNFPKKRLX-LJQANCHMSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1022150-11-3

    2. Ibrutinib Impurity 1

    3. 1-piperidinecarboxylic Acid, 3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]-, 1,1-dimethylethyl Ester, (3r)-

    4. Tert-butyl (3r)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

    5. (r)-tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

    6. Mfcd28167899

    7. Schembl12808088

    8. Amy38690

    9. Cs-m2599

    10. Akos027423967

    11. Zinc116710784

    12. Ac-29711

    13. Ds-18876

    14. A896849

    15. (r)-3-[4-amino-3-(4-phenoxy-phenyl)-pyrazolo[3,4-d]pyrimidin-1-yl]-piperidine-1-carboxylic Acid Tert-butyl Ester

    16. (r)-t-butyl 3-(4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate

    17. (r)-tert-butyl3-(4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate

    18. 1-piperidinecarboxylic Acid,3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]-,1,1-dimethylethyl Ester,(3r)-

    19. Tert-butyl (r)-3-(4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate

    2.3 Create Date
    2012-08-20
    3 Chemical and Physical Properties
    Molecular Weight 486.6 g/mol
    Molecular Formula C27H30N6O3
    XLogP34.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count6
    Exact Mass486.23793884 g/mol
    Monoisotopic Mass486.23793884 g/mol
    Topological Polar Surface Area108 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity734
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1