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    BDTX-1535

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Egfr-in-76, Schembl22983932, Hy-153268, Cs-0675480
    Molecular Formula
    C30H30ClFN6O2
    Molecular Weight
    561.0  g/mol
    InChI Key
    LMOVDLRMIRLIJF-TUVXKDNKSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-N-[4-(3-chloro-2-fluoroanilino)-7-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
    2.1.2 InChI
    InChI=1S/C30H30ClFN6O2/c1-37-17-21-16-30(21,18-37)8-7-20-14-26-22(29(34-19-33-26)36-24-5-2-4-23(31)28(24)32)15-25(20)35-27(39)6-3-9-38-10-12-40-13-11-38/h2-6,14-15,19,21H,9-13,16-18H2,1H3,(H,35,39)(H,33,34,36)/b6-3+/t21-,30+/m1/s1
    2.1.3 InChI Key
    LMOVDLRMIRLIJF-TUVXKDNKSA-N
    2.1.4 Canonical SMILES
    CN1CC2CC2(C1)C#CC3=CC4=C(C=C3NC(=O)C=CCN5CCOCC5)C(=NC=N4)NC6=C(C(=CC=C6)Cl)F
    2.1.5 Isomeric SMILES
    CN1C[C@H]2C[C@]2(C1)C#CC3=CC4=C(C=C3NC(=O)/C=C/CN5CCOCC5)C(=NC=N4)NC6=C(C(=CC=C6)Cl)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Egfr-in-76

    2. Schembl22983932

    3. Hy-153268

    4. Cs-0675480

    2.3 Create Date
    2021-08-21
    3 Chemical and Physical Properties
    Molecular Weight 561.0 g/mol
    Molecular Formula C30H30ClFN6O2
    XLogP33.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count8
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area82.6
    Heavy Atom Count40
    Formal Charge0
    Complexity1010
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1