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    BUILDING BLOCK

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    Chemistry

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    Also known as: 1211443-58-1, 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid, Schembl1991171, Amy5297, Dtxsid601160300, Bcp18168
    Molecular Formula
    C12H12ClN3O2
    Molecular Weight
    265.69  g/mol
    InChI Key
    LXCZVGKSFJMLRO-UHFFFAOYSA-N
    CAS 1211443-58-1
    1 2D Structure

    CAS 1211443-58-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
    2.1.2 InChI
    InChI=1S/C12H12ClN3O2/c13-12-14-6-7-5-9(11(17)18)16(10(7)15-12)8-3-1-2-4-8/h5-6,8H,1-4H2,(H,17,18)
    2.1.3 InChI Key
    LXCZVGKSFJMLRO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CCC(C1)N2C(=CC3=CN=C(N=C32)Cl)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1211443-58-1

    2. 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic Acid

    3. Schembl1991171

    4. Amy5297

    5. Dtxsid601160300

    6. Bcp18168

    7. Cs-b1522

    8. Mfcd29041989

    9. Akos027335882

    10. Zinc117722946

    11. Ds-12514

    12. F50771

    13. 2-chloro-7-cyclopentyl-7h-pyrrolo[2,3-d]pyrimidine-6-carboxylicacid

    2.3 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 265.69 g/mol
    Molecular Formula C12H12ClN3O2
    XLogP32.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass265.0618043 g/mol
    Monoisotopic Mass265.0618043 g/mol
    Topological Polar Surface Area68 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity335
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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