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    NX-5948

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Nx-5948, 2649400-34-8, Btk-in, Schembl23484815, Gtpl12898, Ex-a7961
    Molecular Formula
    C42H54N12O5
    Molecular Weight
    807.0  g/mol
    InChI Key
    HPTPDBYCFHFWJG-CWTKIQHKSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[4-[1-[[1-[6-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]pyridin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
    2.1.2 InChI
    InChI=1S/C42H54N12O5/c1-50-21-22-54(42(50)59)32-3-2-16-53(26-32)35-24-45-37(38(43)56)39(48-35)46-30-6-4-28(5-7-30)29-14-17-51(18-15-29)25-27-12-19-52(20-13-27)31-8-9-33(44-23-31)40(57)47-34-10-11-36(55)49-41(34)58/h4-9,23-24,27,29,32,34H,2-3,10-22,25-26H2,1H3,(H2,43,56)(H,46,48)(H,47,57)(H,49,55,58)/t32-,34+/m1/s1
    2.1.3 InChI Key
    HPTPDBYCFHFWJG-CWTKIQHKSA-N
    2.1.4 Canonical SMILES
    CN1CCN(C1=O)C2CCCN(C2)C3=CN=C(C(=N3)NC4=CC=C(C=C4)C5CCN(CC5)CC6CCN(CC6)C7=CN=C(C=C7)C(=O)NC8CCC(=O)NC8=O)C(=O)N
    2.1.5 Isomeric SMILES
    CN1CCN(C1=O)[C@@H]2CCCN(C2)C3=CN=C(C(=N3)NC4=CC=C(C=C4)C5CCN(CC5)CC6CCN(CC6)C7=CN=C(C=C7)C(=O)N[C@H]8CCC(=O)NC8=O)C(=O)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Nx-5948

    2. 2649400-34-8

    3. Btk-in

    4. Schembl23484815

    5. Gtpl12898

    6. Ex-a7961

    7. Nx5948

    8. At41582

    9. Compound 195 [wo2021113557a1]

    10. Hy-153321

    11. Cs-0676328

    12. 3-((4-(1-((1-(6-(((s)-2,6-dioxopiperidin-3-yl)carbamoyl)pyridin-3-yl)piperidin-4-yl)methyl)piperidin-4-yl)phenyl)amino)-5-((r)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl)pyrazine-2-carboxamide

    13. 3-[4-[1-[[1-[6-[[(3s)-2,6-dioxopiperidin-3-yl]carbamoyl]pyridin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3r)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

    2.3 Create Date
    2021-08-21
    3 Chemical and Physical Properties
    Molecular Weight 807.0 g/mol
    Molecular Formula C42H54N12O5
    XLogP32.6
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count11
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area202
    Heavy Atom Count59
    Formal Charge0
    Complexity1500
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1