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Also known as: 1421783-64-3, Gzd824, Gzd-824 dimesylate, D-824 dimesylate, Npj9aw8azr, Olverembatinib (dimesylate)

Molecular Formula

C₃₁H₃₅F₃N₆O₇S₂

Molecular Weight

724.8 g/mol

InChI Key

LEVIGHXVOVROGW-UHFFFAOYSA-N

FDA UNII

NPJ9AW8AZR

1 2D Structure

HQP1351

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methanesulfonic acid;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide

2.1.2 InChI

InChI=1S/C29H27F3N6O.2CH4O3S/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38;2*1-5(2,3)4/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36);2*1H3,(H,2,3,4)

2.1.3 InChI Key

LEVIGHXVOVROGW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CC5=C(NN=C5)N=C4.CS(=O)(=O)O.CS(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

NPJ9AW8AZR

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-((1h-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)-4-methyl-n-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide

2. 4-methyl-n-(4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(1h-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)benzamide

3. Benzamide, 4-methyl-n-(4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(1h-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)-, Methanesulfonate (1:2)

4. D-824

5. D-824 Dimesylate

6. D824

7. Gzd-824

8. Gzd-824 Dimesylate

9. Gzd824

10. Hqp-1351

11. Hqp-1351 Dimesylate

12. Hqp1351

13. Hqp1351 Dimesylate

14. Olverembatinib

15. Olverembatinib Dimesylate

2.3.2 Depositor-Supplied Synonyms

1. 1421783-64-3

2. Gzd824

3. Gzd-824 Dimesylate

4. D-824 Dimesylate

5. Npj9aw8azr

6. Olverembatinib (dimesylate)

7. Methanesulfonic Acid;4-methyl-n-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1h-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide

8. Olverembatinib Dimesylate

9. Hqp1351 Dimesylate

10. Hqp-1351 Dimesylate

11. Benzamide, 4-methyl-n-(4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(1h-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)-, Methanesulfonate (1:2)

12. Unii-npj9aw8azr

13. Schembl14953403

14. Hms3653c17

15. Bcp11025

16. Ex-a1365

17. Hy-15666a

18. Akos026750482

19. Ccg-270412

20. Ac-35746

21. Db-085418

22. Cs-0020021

23. S7194

24. Sw219345-1

25. 3-((1h-pyrazolo[3,4-b]pyridin-5-yl)ethynyl)-4-methyl-n-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide Dimethanesulfonate

2.4 Create Date

2013-06-11

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₃₅F₃N₆O₇S₂
Molecular Weight	724.8 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	6
Exact Mass	724.19607431 g/mol
Monoisotopic Mass	724.19607431 g/mol
Topological Polar Surface Area	203 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	1000
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	3