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Chemistry

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Also known as: 1354690-24-6, Cdz173, Leniolisib [inn], Leniolisib free base, Cdz173 free base, Cdz-173 free base

Molecular Formula

C₂₁H₂₅F₃N₆O₂

Molecular Weight

450.5 g/mol

InChI Key

MWKYMZXCGYXLPL-ZDUSSCGKSA-N

FDA UNII

L22772Z9CP

Leniolisib is under investigation in clinical trial NCT02435173 (Study of Efficacy of CDZ173 in Patients With APDS/PASLI).

1 2D Structure

Leniolisib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one

2.1.2 InChI

InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1

2.1.3 InChI Key

MWKYMZXCGYXLPL-ZDUSSCGKSA-N

2.1.4 Canonical SMILES

CCC(=O)N1CCC(C1)NC2=NC=NC3=C2CN(CC3)C4=CC(=C(N=C4)OC)C(F)(F)F

2.1.5 Isomeric SMILES

CCC(=O)N1CC[C@@H](C1)NC2=NC=NC3=C2CN(CC3)C4=CC(=C(N=C4)OC)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

L22772Z9CP

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cdz173

2.3.2 Depositor-Supplied Synonyms

1. 1354690-24-6

2. Cdz173

3. Leniolisib [inn]

4. Leniolisib Free Base

5. Cdz173 Free Base

6. Cdz-173 Free Base

7. Cdz173-nx

8. Cdz-173-nx

9. (s)-1-(3-((6-(6-methoxy-5-(trifluoromethyl)pyridin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino)pyrrolidin-1-yl)propan-1-one

10. L22772z9cp

11. 1-[(3s)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5h-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one

12. Cdz-173

13. 1-propanone, 1-((3s)-3-((5,6,7,8-tetrahydro-6-(6-methoxy-5-(trifluoromethyl)-3-pyridinyl)pyrido(4,3-d)pyrimidin-4-yl)amino)-1-pyrrolidinyl)-

14. Leniolisib (cdz173)

15. Leniolisib; Cdz173

16. Leniolisib (usan/inn)

17. Leniolisib [usan]

18. Leniolisib [who-dd]

19. Schembl323054

20. Unii-l22772z9cp

21. Gtpl9424

22. Chembl3643413

23. Bdbm118299

24. Glxc-25777

25. Ex-a2854

26. Mfcd30470232

27. S8752

28. Zb1510

29. Cs-7524

30. Dc22326

31. Example 67 [wo2012004299]

32. 1-{(s)-3-[6-(6-methoxy-5-trifluoromethyl-pyridin-3-yl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-y

33. 1-{(s)-3-[6-(6-methoxy-5-trifluoromethyl-pyridin-3-yl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-ylamino]-pyrrolidin-1-yl}-propan-1-one

34. Ac-35599

35. As-56217

36. Hy-17635

37. A16796

38. D11158

39. Us8653092, 67

40. Q27282602

41. 1-((3s)-3-((6-(6-methoxy-5-(trifluoromethyl)pyrimidin-3-yl)-5,6,7,8-tetrahydropyrido(4,3-d)pyrimidin-4-yl)amino)pyrrolidin-1-yl)propan-1-one

42. 9nq

2.4 Create Date

2012-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₅F₃N₆O₂
Molecular Weight	450.5 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	450.19910855 g/mol
Monoisotopic Mass	450.19910855 g/mol
Topological Polar Surface Area	83.5 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	654
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	1