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    Evobrutinib

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    DIGITAL CONTENT

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    2D Structure
    Also known as: 1415823-73-2, 1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)piperidin-1-yl)prop-2-en-1-one, Evobrutinib [inn], Msc2364447c, M-2951, Msc-2364447c
    Molecular Formula
    C25H27N5O2
    Molecular Weight
    429.5  g/mol
    InChI Key
    QUIWHXQETADMGN-UHFFFAOYSA-N
    FDA UNII
    ZA45457L1K
    Evobrutinib is an inhibitor of Bruton's tyrosine kinase (BTK) with potential antineoplastic activity. Upon administration, evobrutinib inhibits the activity of BTK and prevents the activation of the B-cell antigen receptor (BCR) signaling pathway. This prevents both B-cell activation and BTK-mediated activation of downstream survival pathways, which leads to the inhibition of the growth of malignant B-cells that overexpress BTK. BTK, a member of the Src-related BTK/Tec family of cytoplasmic tyrosine kinases, is overexpressed in B-cell malignancies; it plays an important role in B-lymphocyte development, activation, signaling, proliferation and survival.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
    2.1.2 InChI
    InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
    2.1.3 InChI Key
    QUIWHXQETADMGN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C=CC(=O)N1CCC(CC1)CNC2=NC=NC(=C2C3=CC=C(C=C3)OC4=CC=CC=C4)N
    2.2 Other Identifiers
    2.2.1 UNII
    ZA45457L1K
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1-(4-(((6-amino-5-(4-phenoxyphenyl)-4-pyrimidinyl)amino)methyl)-1-piperidinyl)-2-propen-1-one

    2. 2-propen-1-one, 1-(4-(((6-amino-5-(4-phenoxyphenyl)-4-pyrimidinyl)amino)methyl)-1-piperidinyl)-

    2.3.2 Depositor-Supplied Synonyms

    1. 1415823-73-2

    2. 1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)piperidin-1-yl)prop-2-en-1-one

    3. Evobrutinib [inn]

    4. Msc2364447c

    5. M-2951

    6. Msc-2364447c

    7. Za45457l1k

    8. M2951

    9. 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one

    10. 1-(4-((6-amino-5-(4-phenoxy-phenyl)-pyrimidin-4-ylamino)-methyl)-piperidin-1-yl)-propenone

    11. 2-propen-1-one, 1-(4-(((6-amino-5-(4-phenoxyphenyl)-4-pyrimidinyl)amino)methyl)-1-piperidinyl)-

    12. 1-(4-(((6-amino-5-(4-phenoxyphenyl)-4-pyrimidinyl)amino)methyl)-1-piperidinyl)-2-propen-1-one

    13. 1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one

    14. 1-[4-[[[6-amino-5-(4-phenoxyphenyl)-4-pyrimidinyl]amino]methyl]-1-piperidinyl]-2-propen-1-one

    15. M-2951; Evobrutinib

    16. Evobrutinib [who-dd]

    17. Unii-za45457l1k

    18. Gtpl9752

    19. Chembl4072833

    20. Schembl14165673

    21. Bdbm291522

    22. Us9580449, Example A39

    23. Bcp28995

    24. Ex-a2691

    25. Us9580449, Example A250

    26. Nsc800892

    27. S8777

    28. Zinc205623965

    29. Ab90800

    30. Cs-6303

    31. Db15170

    32. Nsc-800892

    33. Msc 2364447

    34. Ac-35533

    35. Bs-15355

    36. Db-126809

    37. Hy-101215

    38. A16824

    39. D71175

    40. A902526

    41. A250 [wo2012170976]

    42. Q27295200

    43. M-2951; M 2951; M2951; Msc-2364447c; Msc 2364447c; Msc2364447c

    44. N-[(1-acryloylpiperidin-4-yl)methyl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine

    2.4 Create Date
    2013-06-10
    3 Chemical and Physical Properties
    Molecular Weight 429.5 g/mol
    Molecular Formula C25H27N5O2
    XLogP34.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count7
    Exact Mass429.21647512 g/mol
    Monoisotopic Mass429.21647512 g/mol
    Topological Polar Surface Area93.4 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity595
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of multiple sclerosis