Evobrutinib

Synopsis, Chemistry

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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

Evobrutinib

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 Formula	C₂₅H₂₇N₅O₂
Molecular Weight	429.5 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	429.21647512 g/mol
Monoisotopic Mass	429.21647512 g/mol
Topological Polar Surface Area	93.4 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	595
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1