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    MRTX1133

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Mrtx1133, 2621928-55-8, Chembl4858364, Schembl23053403, Ex-a5363, Bdbm50579601
    Molecular Formula
    C33H31F3N6O2
    Molecular Weight
    600.6  g/mol
    InChI Key
    SCLLZBIBSFTLIN-IFMUVJFISA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
    2.1.2 InChI
    InChI=1S/C33H31F3N6O2/c1-2-23-26(35)7-4-18-10-22(43)11-24(27(18)23)29-28(36)30-25(13-37-29)31(41-15-20-5-6-21(16-41)38-20)40-32(39-30)44-17-33-8-3-9-42(33)14-19(34)12-33/h1,4,7,10-11,13,19-21,38,43H,3,5-6,8-9,12,14-17H2/t19-,20?,21?,33+/m1/s1
    2.1.3 InChI Key
    SCLLZBIBSFTLIN-IFMUVJFISA-N
    2.1.4 Canonical SMILES
    C#CC1=C(C=CC2=CC(=CC(=C21)C3=NC=C4C(=C3F)N=C(N=C4N5CC6CCC(C5)N6)OCC78CCCN7CC(C8)F)O)F
    2.1.5 Isomeric SMILES
    C#CC1=C(C=CC2=CC(=CC(=C21)C3=NC=C4C(=C3F)N=C(N=C4N5CC6CCC(C5)N6)OC[C@@]78CCCN7C[C@@H](C8)F)O)F
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Krasg12d Inhibitor Mrtx1133

    2. Mrtx1133

    2.2.2 Depositor-Supplied Synonyms

    1. Mrtx1133

    2. 2621928-55-8

    3. Chembl4858364

    4. Schembl23053403

    5. Ex-a5363

    6. Bdbm50579601

    7. Nsc836407

    8. Nsc-836407

    9. Ac-36979

    10. Hy-134813

    11. Cs-0159110

    12. F78346

    13. 4-(4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(((2r,7as)-2-fluorohexahydro-1h-pyrrolizin-7a-yl)methoxy)pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol

    14. 4-(4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(((2r,7as)-2-fluorotetrahydro-1h-pyrrolizin-7a(5h)-yl)methoxy)pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol

    2.3 Create Date
    2021-08-21
    3 Chemical and Physical Properties
    Molecular Weight 600.6 g/mol
    Molecular Formula C33H31F3N6O2
    XLogP35.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count6
    Exact Mass600.24605874 g/mol
    Monoisotopic Mass600.24605874 g/mol
    Topological Polar Surface Area86.6 Ų
    Heavy Atom Count44
    Formal Charge0
    Complexity1100
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1