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    Icapamespib

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    2D Structure
    Also known as: Icapamespib [inn], Pu-hz151, 1000999-96-1, 447591a1pu, 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine, 9h-purine-9-ethanamine, 6-amino-n-(2,2-dimethylpropyl)-8-((6-iodo-1,3-benzodioxol-5-yl)thio)-
    Molecular Formula
    C19H23IN6O2S
    Molecular Weight
    526.4  g/mol
    InChI Key
    UYODNJZBUUEXPC-UHFFFAOYSA-N
    FDA UNII
    447591A1PU
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
    2.1.2 InChI
    InChI=1S/C19H23IN6O2S/c1-19(2,3)8-22-4-5-26-17-15(16(21)23-9-24-17)25-18(26)29-14-7-13-12(6-11(14)20)27-10-28-13/h6-7,9,22H,4-5,8,10H2,1-3H3,(H2,21,23,24)
    2.1.3 InChI Key
    UYODNJZBUUEXPC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)CNCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N
    2.2 Other Identifiers
    2.2.1 UNII
    447591A1PU
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Icapamespib [inn]

    2. Pu-hz151

    3. 1000999-96-1

    4. 447591a1pu

    5. 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine

    6. 9h-purine-9-ethanamine, 6-amino-n-(2,2-dimethylpropyl)-8-((6-iodo-1,3-benzodioxol-5-yl)thio)-

    7. Chembl4650317

    8. Schembl11980436

    9. Unii-447591a1pu

    10. Pu-hz-151

    11. Ex-a6060

    12. Icapamespib (synonyms: Pu-hz151)

    13. Hy-137441

    14. Cs-0138643

    15. Q27258716

    2.4 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 526.4 g/mol
    Molecular Formula C19H23IN6O2S
    XLogP33.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count7
    Exact Mass526.06479 g/mol
    Monoisotopic Mass526.06479 g/mol
    Topological Polar Surface Area125 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity555
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1