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Synopsis

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Chemistry

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Also known as: 1787294-07-8, Remibrutinib [inn], Lou064, Remibrutinib [usan], I7mvz8hdnu, Remibrutinib (lou064)

Molecular Formula

C₂₇H₂₇F₂N₅O₃

Molecular Weight

507.5 g/mol

InChI Key

CUABMPOJOBCXJI-UHFFFAOYSA-N

FDA UNII

I7MVZ8HDNU

1 2D Structure

Remibrutinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

2.1.2 InChI

InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)

2.1.3 InChI Key

CUABMPOJOBCXJI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1NC(=O)C2=C(C=C(C=C2)C3CC3)F)F)C4=C(C(=NC=N4)N)OCCN(C)C(=O)C=C

2.2 Other Identifiers

2.2.1 UNII

I7MVZ8HDNU

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Lou064

2. N-(3-(6-amino-5-(2-(methyl(prop-2-enoyl)amino)ethoxy)pyrimidin-4-yl)-5-fluoro-2-methylphenyl)-4-cyclopropyl-2-fluorobenzamide

2.3.2 Depositor-Supplied Synonyms

1. 1787294-07-8

2. Remibrutinib [inn]

3. Lou064

4. Remibrutinib [usan]

5. I7mvz8hdnu

6. Remibrutinib (lou064)

7. Nvp-lou064-nxa

8. Lou064-nxa

9. N-(3-(6-amino-5-(2-(n-methylacrylamido)ethoxy)pyrimidin-4-yl)-5-fluoro-2-methylphenyl)-4-cyclopropyl-2-fluorobenzamide

10. N-[3-[6-amino-5-[2-[methyl(1-oxo-2-propen-1-yl)amino]ethoxy]-4-pyrimidinyl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

11. N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

12. Benzamide, N-(3-(6-amino-5-(2-(methyl(1-oxo-2-propen-1-yl)amino)ethoxy)-4-pyrimidinyl)-5-fluoro-2-methylphenyl)-4-cyclopropyl-2-fluoro-

13. Unii-i7mvz8hdnu

14. Chembl4483575

15. Schembl16754888

16. Gtpl10457

17. Lou-064

18. Ex-a3421

19. S9660

20. Who 11062

21. Example 6 [wo2015079417a1]

22. Compound 25 [pmid: 32083858]

23. Ac-36985

24. Hy-128757

25. Cs-0103905

26. Us9512084, 6

27. A930622

28. Lou-064;n-(3-(6-amino-5-(2-(n-methylacrylamido)ethoxy)pyrimidin-4-yl)-5-fluoro-2-methylphenyl)-4-cyclopropyl-2-fluorobenzamide

2.4 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₇F₂N₅O₃
Molecular Weight	507.5 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	507.20819606 g/mol
Monoisotopic Mass	507.20819606 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	815
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

Protein Kinase Inhibitors

Agents that inhibit PROTEIN KINASES. (See all compounds classified as Protein Kinase Inhibitors.)

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Remibrutinib

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