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    CAS 477600-73-0

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    CAS 477600-73-0
    Also known as: 477600-73-0, N-[(3r,4r)-1-benzyl-4-methylpiperidin-3-yl]-n-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine, Tofacitinib benzyl analog, 7h-pyrrolo[2,3-d]pyrimidin-4-amine, n-methyl-n-[(3r,4r)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-, Chembl2152298, K35a6384qd
    Molecular Formula
    C20H25N5
    Molecular Weight
    335.4  g/mol
    InChI Key
    UMWNXPTXDOVDFE-QAPCUYQASA-N
    FDA UNII
    K35A6384QD
    1 2D Structure

    CAS 477600-73-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    2.1.2 InChI
    InChI=1S/C20H25N5/c1-15-9-11-25(12-16-6-4-3-5-7-16)13-18(15)24(2)20-17-8-10-21-19(17)22-14-23-20/h3-8,10,14-15,18H,9,11-13H2,1-2H3,(H,21,22,23)/t15-,18+/m1/s1
    2.1.3 InChI Key
    UMWNXPTXDOVDFE-QAPCUYQASA-N
    2.1.4 Canonical SMILES
    CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)CC4=CC=CC=C4
    2.1.5 Isomeric SMILES
    C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)CC4=CC=CC=C4
    2.2 Other Identifiers
    2.2.1 UNII
    K35A6384QD
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 477600-73-0

    2. N-[(3r,4r)-1-benzyl-4-methylpiperidin-3-yl]-n-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine

    3. Tofacitinib Benzyl Analog

    4. 7h-pyrrolo[2,3-d]pyrimidin-4-amine, N-methyl-n-[(3r,4r)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-

    5. Chembl2152298

    6. K35a6384qd

    7. Des-(n-oxopropanenitrile)-n-methylbenzyl Cp-690550

    8. Tofacitinib Des-(n-oxopropanenitrile)-n-methylbenzyl

    9. N-((3r,4r)-1-benzyl-4-methylpiperidin-3-yl)-n-methyl-7h-pyrrolo(2,3-d)pyrimidin-4-amine

    10. N-[(3r,4r)-1-benzyl-4-methyl-3-piperidyl]-n-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine

    11. 7h-pyrrolo(2,3-d)pyrimidin-4-amine, N-methyl-n-((3r,4r)-4-methyl-1-(phenylmethyl)-3-piperidinyl)-

    12. 1h-pyrrolo[2,3-d]pyrimidin-4-amine,n-methyl-n-[(3r,4r)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-

    13. Unii-k35a6384qd

    14. Schembl1120769

    15. Dtxsid30678791

    16. Amy22112

    17. Cua60073

    18. Bdbm50391994

    19. Mfcd16877475

    20. Zinc38847049

    21. (3r,4r)-(1-benzyl-4-methyl-piperidin-3-yl)-methyl-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-amine

    22. Ac-29725

    23. Ds-17205

    24. C75274

    25. (3r,4r)-(1-benzyl-4-methyl-piperidin-3yl)-methyl-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amine

    26. [(3r,4r)-1-benzyl-4-methyl-piperidin-3-yl]-methyl-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-amine

    27. N-methyl-n-((3r,4r)-4-methyl-1-(phenylmethyl)-3-piperidinyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine

    2.4 Create Date
    2011-02-14
    3 Chemical and Physical Properties
    Molecular Weight 335.4 g/mol
    Molecular Formula C20H25N5
    XLogP33.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass335.21099582 g/mol
    Monoisotopic Mass335.21099582 g/mol
    Topological Polar Surface Area48 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity424
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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      N-Methyl-N-[(3R,4R)-4-methyl-1-(phe...
      Beijing Mesochem Technology Co. Ltd., which is located in the national economic and technological develop...
      Beijing Mesochem Technology Co. Ltd., which is located in the national economic and technological development area of Yizhuang, China, manufactures pharmaceutical chemicals, fine chemicals and fundamental chemical materials. It has an efficient research and development team. Beijing Mesochem provides its customers customized development, craft optimization, contract customization and outsourcing services. The company has a well-established industrial base in Weinan, Shanxi Province. The production base features a 20,000 ㎡ plant with a production capacity of over 8,000 MT per year.
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        N-((3R,4R)-1-benzyl-4- methylpiperi...
        CRL’ is a nascent yet dynamically growing centre for metallurgical operation, Process synthesis, Resear...
        CRL’ is a nascent yet dynamically growing centre for metallurgical operation, Process synthesis, Research & Development and Manufacturing hub. We form a part of the group company specializing in API sales and marketing and analytical services. At Cube Research Laboratories our array of activities includes Metal recovery, separation, Manufacturing of Intermediates, Synthesis of Impurities, Key raw materials, catalyst synthesis and Specialty chemicals. We offer intermediates and impurities from a standard list as well as custom synthesize them for our clients, maintaining confidentiality.
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          VIDGAS aims to provide our pharmaceutical, Bio pharma, Agrochemical, Food and Fine chemical customers wit...
          VIDGAS aims to provide our pharmaceutical, Bio pharma, Agrochemical, Food and Fine chemical customers with the highest quality SFC and HPLC purification and isolation solutions that market has to offer. With our 25 years of HPLC experience, we are able to provide variety of products with custom tailored answers for even most difficult separations. Our team of professional Chromatographers is available to assist in HPLC and SFC methods development solutions. Here at VIDGAS we are constantly innovating and pursuing the limits of HPLC and SFC.
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