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Chemistry

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Also known as: 1439901-97-9, Ono-4059 hydrochloride, Tirabrutinib hcl, Gs-4059 hydrochloride, Ono-4059(hcl salt), Ono-4059 (hydrochloride)

Molecular Formula

C₂₅H₂₃ClN₆O₃

Molecular Weight

490.9 g/mol

InChI Key

UQYDCIJFACDXSG-GMUIIQOCSA-N

FDA UNII

U374135N48

Tirabrutinib Hydrochloride is the hydrochloride salt form of tirabrutinib, an orally available formulation containing an inhibitor of Bruton agammaglobulinemia tyrosine kinase (BTK), with potential antineoplastic activity. Upon administration, tirabrutinib covalently binds to BTK within B cells, thereby preventing B cell receptor signaling and impeding B cell development. As a result, this agent may inhibit the proliferation of B cell malignancies. BTK, a cytoplasmic tyrosine kinase and member of the Tec family of kinases, plays an important role in B lymphocyte development, activation, signaling, proliferation and survival.

1 2D Structure

Tirabrutinib Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride

2.1.2 InChI

InChI=1S/C25H22N6O3.ClH/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19;/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28);1H/t18-;/m1./s1

2.1.3 InChI Key

UQYDCIJFACDXSG-GMUIIQOCSA-N

2.1.4 Canonical SMILES

CC#CC(=O)N1CCC(C1)N2C3=NC=NC(=C3N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5)N.Cl

2.1.5 Isomeric SMILES

CC#CC(=O)N1CC[C@H](C1)N2C3=NC=NC(=C3N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5)N.Cl

2.2 Other Identifiers

2.2.1 UNII

U374135N48

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1439901-97-9

2. Ono-4059 Hydrochloride

3. Tirabrutinib Hcl

4. Gs-4059 Hydrochloride

5. Ono-4059(hcl Salt)

6. Ono-4059 (hydrochloride)

7. U374135n48

8. Tirabrutinib (hydrochloride)

9. 6-amino-9-[(3r)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride

10. Tirabrutinib Hydrochloride (jan)

11. Tirabrutinib Hydrochloride [jan]

12. (r)-6-amino-9-(1-(but-2-ynoyl)pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7h-purin-8(9h)-one Hydrochloride

13. Velexbru (tn)

14. Ono-4059 (gs-4059) Hydrochloride

15. Ono4059 Hydrochloride

16. Gs-4059 (hydrochloride)

17. Ono-4059 Hcl

18. Schembl16143622

19. Unii-u374135n48

20. Ex-a1275

21. Hy-15771a

22. Mfcd30187521

23. S8166

24. Akos030526538

25. Ccg-269621

26. Cs-5637

27. Ac-35380

28. Tirabrutinib Hydrochloride [who-dd]

29. D11070

30. F10061

31. A901181

32. Q27290633

33. (r)-6-amino-9-(1-(but-2-ynoyl)pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7,9-dihydro-8h-purin-8-one Hydrochloride;ono-4059 Hydrochloride

34. (r)-6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7h-purin-8(9h)-one Hcl Salt

2.4 Create Date

2013-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₃ClN₆O₃
Molecular Weight	490.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	105
Heavy Atom Count	35
Formal Charge	0
Complexity	825
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2