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Also known as: Prn1008, 1575596-29-0, Prn-1008, Rilzabrutinib, (e)-, 5g1we425bi, Prn1008, (e)-

Molecular Formula

C₃₆H₄₀FN₉O₃

Molecular Weight

665.8 g/mol

InChI Key

LCFFREMLXLZNHE-GBOLQPHISA-N

FDA UNII

5G1WE425BI

1 2D Structure

Rilzabrutinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

2.1.2 InChI

InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1

2.1.3 InChI Key

LCFFREMLXLZNHE-GBOLQPHISA-N

2.1.4 Canonical SMILES

CC(C)(C=C(C#N)C(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=C(C=C(C=C4)OC5=CC=CC=C5)F)N)N6CCN(CC6)C7COC7

2.1.5 Isomeric SMILES

CC(C)(/C=C(\C#N)/C(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=C(C=C(C=C4)OC5=CC=CC=C5)F)N)N6CCN(CC6)C7COC7

2.2 Other Identifiers

2.2.1 UNII

5G1WE425BI

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Prn1008

2. 1575596-29-0

3. Prn-1008

4. Rilzabrutinib, (e)-

5. 5g1we425bi

6. Prn1008, (e)-

7. (e)-2-[(3r)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

8. Prn-1008, (e)-

9. (r,e)-2-(3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)-4-methyl-4-(4-(oxetan-3-yl)piperazin-1-yl)pent-2-enenitrile

10. (2e)-2-{(3r)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

11. 1575591-66-0

12. 2-((3r)-2-(4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo(3,4-d)pyrimidin-1-yl)piperdine-1-carbonyl)-4-methyl-4(4-(oxetan-3-yl)piperazin-1-yl-(e)-pent-2-enenitrile

13. Rilzabrutinib [inn]

14. Rilzabrutinib [usan]

15. Unii-nwn58m4f5t

16. Rilzabrutinib (usan/inn)

17. Nwn58m4f5t

18. Unii-5g1we425bi

19. Gtpl9993

20. Chembl3702854

21. Schembl15506003

22. Bdbm143212

23. (r)-2-(3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)-4-methyl-4-(4-(oxetan-3-yl)piperazin-1-yl)pent-2-enenitrile

24. Ex-a4524

25. Prn 1008

26. Bdbm50557485

27. Nsc812901

28. Who 10966

29. Nsc-812901

30. Example 31 [wo2014039899]

31. Ac-36557

32. Hy-112166

33. Cs-0043590

34. D11873

35. D87222

36. Us8940744, 31

37. Q50825085

38. (e/z)-(r)-2-(3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo(3,4-d)pyrimidin-1-yl)piperidine-1-carbonyl)-4-methyl-4-(4-(oxetan-3-yl)piperazin-1-yl)pent-2-enenitrile

39. 1-piperidinepropanenitrile, 3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo(3,4-d)pyrimidin-1-yl)-alpha-(2-methyl-2-(4-(3-oxetanyl)-1-piperazinyl)propylidene)-beta-oxo-, (alphae/z,3r)-

40. 1-piperidinepropanenitrile, 3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1hpyrazolo(3,4-d)pyrimidin-1-yl)-alpha-(2-methyl-2-(4-(3-oxetanyl)-1-piperazinyl)propylidene)-beta-oxo-, (3r)-

2.4 Create Date

2014-04-07

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₄₀FN₉O₃
Molecular Weight	665.8 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	665.32381433 g/mol
Monoisotopic Mass	665.32381433 g/mol
Topological Polar Surface Area	139 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	1230
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1