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    2-amino-4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

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    2D Structure
    Also known as: Bbo-8520, Schembl24918065, Ex-a8854, Hy-158107, Cs-1047404, 2893809-51-1
    Molecular Formula
    C35H33F6N7O2S
    Molecular Weight
    729.7  g/mol
    InChI Key
    RIVFEDYNLHJKEZ-VHJOERAISA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-amino-4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
    2.1.2 InChI
    InChI=1S/C35H33F6N7O2S/c1-4-25(49)47-13-18(3)48(14-17(47)2)32-21-10-23(35(39,40)41)27(20-6-7-24(37)30-26(20)22(12-42)31(43)51-30)28(38)29(21)44-33(45-32)50-16-34-8-5-9-46(34)15-19(36)11-34/h4,6-7,10,17-19H,1,5,8-9,11,13-16,43H2,2-3H3/t17-,18+,19-,34+/m1/s1
    2.1.3 InChI Key
    RIVFEDYNLHJKEZ-VHJOERAISA-N
    2.1.4 Canonical SMILES
    CC1CN(C(CN1C(=O)C=C)C)C2=NC(=NC3=C(C(=C(C=C32)C(F)(F)F)C4=C5C(=C(SC5=C(C=C4)F)N)C#N)F)OCC67CCCN6CC(C7)F
    2.1.5 Isomeric SMILES
    C[C@@H]1CN([C@H](CN1C(=O)C=C)C)C2=NC(=NC3=C(C(=C(C=C32)C(F)(F)F)C4=C5C(=C(SC5=C(C=C4)F)N)C#N)F)OC[C@@]67CCCN6C[C@@H](C7)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Bbo-8520

    2. Schembl24918065

    3. Ex-a8854

    4. Hy-158107

    5. Cs-1047404

    6. 2893809-51-1

    2.3 Create Date
    2023-02-01
    3 Chemical and Physical Properties
    Molecular Weight 729.7 g/mol
    Molecular Formula C35H33F6N7O2S
    XLogP37.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count6
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area140
    Heavy Atom Count51
    Formal Charge0
    Complexity1370
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1