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CHEMISTRY
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

2 KDMF

2 KDMF

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Synopsis

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Chemistry

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Also known as: 862189-95-5, Mirodenafil [inn], Sk3530, Sk-3530, Sk3530 free base, Sk-3530 free base

Molecular Formula

C₂₆H₃₇N₅O₅S

Molecular Weight

531.7 g/mol

InChI Key

MIJFNYMSCFYZNY-UHFFFAOYSA-N

FDA UNII

504G362H0H

Mirodenafil has been used in trials studying the treatment and supportive care of Kidney Diseases, Urologic Diseases, Renal Insufficiency, Erectile Dysfunction, and Male Erectile Dysfunction.

1 2D Structure

Mirodenafil

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-ethyl-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

2.1.2 InChI

InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)

2.1.3 InChI Key

MIJFNYMSCFYZNY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCC1=CN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCCC)CC

2.2 Other Identifiers

2.2.1 UNII

504G362H0H

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5-ethyl-2-(5-(4-(2-hydroxyethyl)piperazine-1-sulfonyl)-2-propoxyphenyl)-7-propyl-3,5-dihydro-4h-pyrrolo(3,2-d)pyrimidin-4-one

2.3.2 Depositor-Supplied Synonyms

1. 862189-95-5

2. Mirodenafil [inn]

3. Sk3530

4. Sk-3530

5. Sk3530 Free Base

6. Sk-3530 Free Base

7. Mvix

8. 504g362h0h

9. 5-ethyl-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-1h-pyrrolo[3,2-d]pyrimidin-4-one

10. 5-ethyl-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3h-pyrrolo[3,2-d]pyrimidin-4-one

11. Mirodenafilo

12. Mirodenafilum

13. Unii-504g362h0h

14. 5-ethyl-2-(5-((4-(2-hydroxyethyl)piperazin-1-yl)sulfonyl)-2-propoxyphenyl)-7-propyl-3,5-dihydro-4h-pyrrolo(3,2-d)pyrimidin-4-one

15. 5-ethyl-2-(5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}-2-propoxyphenyl)-7-propyl-3,5-dihydro-4h-pyrrolo[3,2-d]pyrimidin-4-one

16. 862189-96-6

17. Mirodenafil [inci]

18. Mirodenafil [who-dd]

19. Schembl3845775

20. Chembl4297518

21. Schembl15481149

22. Gtpl11738

23. Dtxsid50881265

24. Chebi:136049

25. Bcp07740

26. Ex-a5487

27. Sk3530sk3530

28. Zinc35077050

29. Db11792

30. Ncgc00378703-02

31. Hy-14930

32. Ft-0672413

33. Ft-0699556

34. 189m955

35. A914996

36. Q6873840

37. 5-ethyl-2-(5-(4-(2-hydroxyethyl)piperazine-1-sulfonyl)-2-propoxyphenyl)-7-propyl-3,5-dihydro-4h-pyrrolo(3,2-d)pyrimidin-4-one

38. 5-ethyl-2-{5-[4-(2-hydroxyethyl)piperazin-1-ylsulfonyl]-2-n-propoxyphenyl}-7-n-propyl-3,5-dihydro-4h-pyrrolo[3,2-d]pyrimidin-4-one

2.4 Create Date

2019-01-15

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₇N₅O₅S
Molecular Weight	531.7 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	11
Exact Mass	531.25154047 g/mol
Monoisotopic Mass	531.25154047 g/mol
Topological Polar Surface Area	125 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	902
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