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    Also known as: 1420478-88-1, Benzyl (2s)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate, 1-pyrrolidinecarboxylic acid, 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-, phenylmethyl ester, (2s)-, Benzyl (2s)-2-{8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl}pyrrolidine-1-carboxylate, Benzyl (2s)-2-{8-amino-1-bromoimidazo[1,5-a]pyrazin-3-ylpyrrolidine-1-carboxylate, Schembl14651434
    Molecular Formula
    C18H18BrN5O2
    Molecular Weight
    416.3  g/mol
    InChI Key
    DLXYYJDQLZHBNU-ZDUSSCGKSA-N
    CAS 1420478-88-1
    1 2D Structure

    CAS 1420478-88-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C18H18BrN5O2/c19-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12/h1-3,5-6,8,10,13H,4,7,9,11H2,(H2,20,21)/t13-/m0/s1
    2.1.3 InChI Key
    DLXYYJDQLZHBNU-ZDUSSCGKSA-N
    2.1.4 Canonical SMILES
    C1CC(N(C1)C(=O)OCC2=CC=CC=C2)C3=NC(=C4N3C=CN=C4N)Br
    2.1.5 Isomeric SMILES
    C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)C3=NC(=C4N3C=CN=C4N)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1420478-88-1

    2. Benzyl (2s)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate

    3. 1-pyrrolidinecarboxylic Acid, 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-, Phenylmethyl Ester, (2s)-

    4. Benzyl (2s)-2-{8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl}pyrrolidine-1-carboxylate

    5. Benzyl (2s)-2-{8-amino-1-bromoimidazo[1,5-a]pyrazin-3-ylpyrrolidine-1-carboxylate

    6. Schembl14651434

    7. Dtxsid301112019

    8. Amy12399

    9. Mfcd30184899

    10. Zinc144306025

    11. Ac-30657

    12. As-53182

    13. Cs-0049898

    14. P16170

    15. A902889

    16. (s)-benzyl2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate

    17. Benzyl (s)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate

    2.3 Create Date
    2013-03-21
    3 Chemical and Physical Properties
    Molecular Weight 416.3 g/mol
    Molecular Formula C18H18BrN5O2
    XLogP33.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass415.06439 g/mol
    Monoisotopic Mass415.06439 g/mol
    Topological Polar Surface Area85.8 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity504
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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    (2S)-2-(8-amino-1-bromoimidazo[1,5-a] pyrazin-3-yl...

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    (S)-benzyl 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin...

    CAS Number : 1420478-88-1

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    End Use API : Acalabrutinib

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