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Also known as: 1382979-44-3, Paxalisib, Gdc0084, Paxalisib [usan], 5-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine, Chembl3813842

Molecular Formula

C₁₈H₂₂N₈O₂

Molecular Weight

382.4 g/mol

InChI Key

LGWACEZVCMBSKW-UHFFFAOYSA-N

FDA UNII

P5DKZ70636

Paxalisib is a phosphatidylinositol 3-kinase (PI3K) inhibitor with potential antineoplastic activity. paxalisib specifically inhibits PI3K in the PI3K/AKT kinase (or protein kinase B) signaling pathway, thereby inhibiting the activation of the PI3K signaling pathway. This may result in the inhibition of both cell growth and survival in susceptible tumor cell populations. Activation of the PI3K signaling pathway is frequently associated with tumorigenesis. Dysregulated PI3K signaling may contribute to tumor resistance to a variety of antineoplastic agents.

1 2D Structure

Paxalisib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine

2.1.2 InChI

InChI=1S/C18H22N8O2/c1-18(2)16-22-12-14(25-3-6-27-7-4-25)23-13(11-9-20-17(19)21-10-11)24-15(12)26(16)5-8-28-18/h9-10H,3-8H2,1-2H3,(H2,19,20,21)

2.1.3 InChI Key

LGWACEZVCMBSKW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(C2=NC3=C(N2CCO1)N=C(N=C3N4CCOCC4)C5=CN=C(N=C5)N)C

2.2 Other Identifiers

2.2.1 UNII

P5DKZ70636

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-pyrimidinamine, 5-(8,9-dihydro-6,6-dimethyl-4-(4-morpholinyl)-6h-(1,4)oxazino(4,3-e)purin-2-yl)-

2. 5-(6,6-dimethyl-4-(4-morpholinyl)-8,9-dihydro-6h-(1,4)oxazino(4,3-e)purin-2-yl)-2-pyrimidinamine

2.3.2 Depositor-Supplied Synonyms

1. 1382979-44-3

2. Paxalisib

3. Gdc0084

4. Paxalisib [usan]

5. 5-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine

6. Chembl3813842

7. P5dkz70636

8. Gdc 0084

9. G02441729

10. 5-(6,6-dimethyl-4-morpholino-8,9-dihydro-6h-[1,4]oxazino[4,3-e]purin-2-yl)pyrimidin-2-amine

11. G-02441729

12. 2-pyrimidinamine, 5-(8,9-dihydro-6,6-dimethyl-4-(4-morpholinyl)-6h-(1,4)oxazino(4,3-e)purin-2-yl)-

13. 2-pyrimidinamine, 5-[8,9-dihydro-6,6-dimethyl-4-(4-morpholinyl)-6h-[1,4]oxazino[4,3-e]purin-2-yl]-

14. 5-[8,9-dihydro-6,6-dimethyl-4-(4-morpholinyl)-6h-[1,4]oxazino[4,3-e]purin-2-yl]-2-pyrimidinamine

15. 5-(6,6-dimethyl-4-morpholino-8,9-dihydro-6h-(1,4)oxazino(3,4-e)purin-2-yl)pyrimidin-2-amine

16. 5-(6,6-dimethyl-4-morpholino-8,9-dihydro-6h-[1,4]oxazino[3,4-e]purin-2-yl)pyrimidin-2-amine

17. Paxalisib [inn]

18. Paxalisib (usan/inn)

19. Unii-p5dkz70636

20. Schembl10239943

21. Gtpl10097

22. Bcp18386

23. Ex-a1019

24. Gdc-0084rg7666

25. Bdbm50177662

26. Mfcd30187522

27. Nsc792987

28. Rg7666

29. S8163

30. Who 11102

31. Akos030526470

32. Zinc149645112

33. Ccg-268430

34. Cs-5638

35. Db15186

36. Nsc-792987

37. Rg-7666

38. Sb19742

39. Compound 16 [pmid: 27096040]

40. Ac-31529

41. Bs-15481

42. Hy-19962

43. D11869

44. A909398

45. 5-(6,6-dimethyl-4-(4-morpholinyl)-8,9-dihydro-6h-(1,4)oxazino(4,3-e)purin-2-yl)-2-pyrimidinamine

2.4 Create Date

2012-07-23

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₂N₈O₂
Molecular Weight	382.4 g/mol
XLogP3	-0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Exact Mass	382.18657197 g/mol
Monoisotopic Mass	382.18657197 g/mol
Topological Polar Surface Area	117 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	552
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Enzyme Inhibitors

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)