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Chemistry

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Also known as: 199463-33-7, Revaprazan [inn], N-(4-fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydroisoquinolin-2(1h)-yl)pyrimidin-2-amine, Yh-1885 free base, 199463-33-7 (free base), Sb-641257

Molecular Formula

C₂₂H₂₃FN₄

Molecular Weight

362.4 g/mol

InChI Key

LECZXZOBEZITCL-UHFFFAOYSA-N

FDA UNII

5P184180P5

Revaprazan is under investigation in clinical trial NCT01750437 (Phase 2 Clinical Trial to Investigate the Safety, Tolerability and Efficacy of YH1885L in Patients With Non-erosive Reflux Disease(nerd)).

1 2D Structure

Revaprazan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(4-fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine

2.1.2 InChI

InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)

2.1.3 InChI Key

LECZXZOBEZITCL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1C2=CC=CC=C2CCN1C3=NC(=NC(=C3C)C)NC4=CC=C(C=C4)F

2.2 Other Identifiers

2.2.1 UNII

5P184180P5

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine

2. Revaprazan Hydrochloride

3. Yh 1885

4. Yh-1885

2.3.2 Depositor-Supplied Synonyms

1. 199463-33-7

2. Revaprazan [inn]

3. N-(4-fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydroisoquinolin-2(1h)-yl)pyrimidin-2-amine

4. Yh-1885 Free Base

5. 199463-33-7 (free Base)

6. Sb-641257

7. 5p184180p5

8. Unii-5p184180p5

9. Revaprazan [mi]

10. Sb 641257

11. Revaprazan [mart.]

12. N-(4-fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1h-isoquinolin-2-yl)pyrimidin-2-amine

13. Revaprazan [who-dd]

14. Schembl2194461

15. Chembl1618279

16. Gtpl12007

17. Dtxsid10870216

18. Chebi:135529

19. Ex-a5099

20. Ncgc00408843-01

21. 4-(3,4-dihydro-1-methyl-2(1h)-isoquinolinyl)-n-(4-fluorophenyl)-5,6-dimethyl-2-pyrimidinamine

22. 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine

23. N-(4-fluorophenyl)-4,5-dimethyl-6-[(1s)-1-methyl-3,4-dihydro-1h-isoquinolin-2-yl]pyrimidin-2-amine

24. Hy-121851

25. Cs-0083547

26. Q16801000

27. 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl- 1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine

28. 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydro-isoquinolin-2-yl) Pyrimidine

29. 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-pyrimidine

30. N-(4-fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-2(1h)-isoquinolinyl)-2-pyrimidinamine

31. N-(4-fluorophenyl)-5,6-dimethyl-4-((1rs)-1-methyl-3,4-dihydroisoquinolin-2(1h)-yl)pyrimidin-2-amine

32. N-(4-fluorophenyl)-5,6-dimethyl-4-(1-methyl-3,4-dihydroisoquinolin-2(1h)-yl)pyrimidin-2-amine, (+/-)-

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₃FN₄
Molecular Weight	362.4 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	362.19067491 g/mol
Monoisotopic Mass	362.19067491 g/mol
Topological Polar Surface Area	41 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	481
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1