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    Dapivirine

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    INTERMEDIATES

    FINISHED DOSAGE FORMULATIONS

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    2D Structure
    Also known as: 244767-67-7, Tmc-120, Dapivirine (tmc120), Tmc120, Dapivirinum, Tmc 120
    Molecular Formula
    C20H19N5
    Molecular Weight
    329.4  g/mol
    InChI Key
    ILAYIAGXTHKHNT-UHFFFAOYSA-N
    FDA UNII
    TCN4MG2VXS
    Dapivirine is a diarylpyrimidine non-nucleoside reverse transcriptase inhibitor. Dapivirine has activity against wild-type virus strains and strains harboring different NNRTI resistance-inducing mutations and may have direct virucidal activity.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[[4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile
    2.1.2 InChI
    InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)
    2.1.3 InChI Key
    ILAYIAGXTHKHNT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=C(C(=C1)C)NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C
    2.2 Other Identifiers
    2.2.1 UNII
    TCN4MG2VXS
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. R 147681

    2. R-147681

    3. Tmc 120

    4. Tmc-120

    5. Tmc120-r147681

    2.3.2 Depositor-Supplied Synonyms

    1. 244767-67-7

    2. Tmc-120

    3. Dapivirine (tmc120)

    4. Tmc120

    5. Dapivirinum

    6. Tmc 120

    7. R 147681

    8. R-147681

    9. 4-[[4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile

    10. Tmc120-r147681

    11. R147681

    12. Dapivirine,tmc-120

    13. Benzonitrile, 4-[[4-[(2,4,6-trimethylphenyl)amino]-2-pyrimidinyl]amino]-

    14. Tcn4mg2vxs

    15. Aids-105293

    16. Gel-02

    17. 4-({4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl}amino)benzonitrile

    18. 4-[[4-[(2,4,6-trimethylphenyl)amino]-2-pyrimidinyl]amino]benzonitrile

    19. 4-[4-(2,4,6-trimethyl-phenylamino)-pyrimidin-2-ylamino]-benzonitrile

    20. 4-((4-(mesitylamino)pyrimidin-2-yl)amino)benzonitrile

    21. Tmc120;r147681

    22. 4-((4-((2,4,6-trimethylphenyl)amino)pyrimidin-2-yl)amino)benzonitrile

    23. Dapivirine [inn]

    24. Unii-tcn4mg2vxs

    25. Dapivirine [usan:inn]

    26. Gel-002

    27. Dapivirine-[d11]

    28. Dapivirine(tmc120)

    29. Tmc-120/r-147681

    30. Ring-004

    31. Dapivirine (usan/inn)

    32. Dapivirine [usan]

    33. 4-({4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl}amino)benzenecarbonitrile

    34. Dapivirine Intravaginal Ring

    35. Dapivirine [who-dd]

    36. Chembl70663

    37. Schembl383370

    38. Zinc7761

    39. Dtxsid40179244

    40. Ex-a115

    41. Hms3651j10

    42. Bcp06491

    43. Bdbm50467334

    44. Mfcd09833899

    45. S2914

    46. Akos016513117

    47. Ccg-267802

    48. Db08639

    49. Dt-0051

    50. Sb16698

    51. Dapivirine,4-[[4-(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl]amino]benzonitrile

    52. Ncgc00371120-06

    53. Ac-30627

    54. Hy-14266

    55. Ft-0665472

    56. Sw220193-1

    57. D11246

    58. 4-(4-(mesitylamino)pyrimidin-2-ylamino)benzonitrile

    59. J-690269

    60. Q27097831

    61. 4-[[4-[(2,4,6-trimethylphenyl)-amino]-2-pyrimidinyl]amino]benzonitrile

    62. 4-[[4-[(2,4,6trimethylphenyl)amino]-2-pyrimidinyl]amino]benzonitrile

    63. 4-[[4[(2,4,6-trimethylphenyl)amino]-2-pyrimidinyl]amino]benzonitrile

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 329.4 g/mol
    Molecular Formula C20H19N5
    XLogP34.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass329.16404563 g/mol
    Monoisotopic Mass329.16404563 g/mol
    Topological Polar Surface Area73.6 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity452
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anti-HIV Agents

    Agents used to treat AIDS and/or stop the spread of the HIV infection. These do not include drugs used to treat symptoms or opportunistic infections associated with AIDS. (See all compounds classified as Anti-HIV Agents.)

    4.2 ATC Code

    G - Genito urinary system and sex hormones

    G01 - Gynecological antiinfectives and antiseptics

    G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids

    G01AX - Other antiinfectives and antiseptics

    G01AX17 - Dapivirine