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2 Drugs in Development

2 Drugs in Development

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Chemistry

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Also known as: 862189-96-6, Mirodenafil (dihydrochloride), Nl7l8twt8y, Mirodenafil hydrochloride, Unii-nl7l8twt8y, Mvix

Molecular Formula

C₂₆H₃₉Cl₂N₅O₅S

Molecular Weight

604.6 g/mol

InChI Key

CKPHITUXXABKDL-UHFFFAOYSA-N

FDA UNII

NL7L8TWT8Y

1 2D Structure

Mirodenafil dihydrochloride

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;dihydrochloride

2.1.2 InChI

InChI=1S/C26H37N5O5S.2ClH/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*1H

2.1.3 InChI Key

CKPHITUXXABKDL-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.Cl.Cl

2.2 Other Identifiers

2.2.1 UNII

NL7L8TWT8Y

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 862189-96-6

2. Mirodenafil (dihydrochloride)

3. Nl7l8twt8y

4. Mirodenafil Hydrochloride

5. Unii-nl7l8twt8y

6. Mvix

7. Sk 3530

8. 862189-96-6 (hcl)

9. Sk-3530

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

11. 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 Dihydrochloride

12. 5-ethyl-2-(5-(4-(2-hydroxyethyl)piperazine-1-sulfonyl)-2-propoxyphenyl)-7-propyl-3,5-dihydropyrrolo(3,2-d)pyrimidin-4-one

13. 5-ethyl-2-(5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}-2-propoxyphenyl)-7-propyl-3h,4h,5h-pyrrolo[3,2-d]pyrimidin-4-one Dihydrochloride

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

15. Sk-3530 Dihydrochloride

16. M-vix

17. Schembl22028340

18. Hy-14930a

19. Cs-3125

20. Mirodenafil Hydrochloride [who-dd]

21. Ms-30654

22. F85032

23. Sk-3530 Dihydrochloridesk-3530 Dihydrochloride

24. A914997

25. 1-piperazineethanol, 4-((3-(5-ethyl-4,5-dihydro-4-oxo-7-propyl-1h-pyrrolo(3,2-d)pyrimidin-2-yl)-4-propoxyphenyl)sulfonyl)-, Dihydrochloride

26. 4h-pyrrolo(3,2-d)pyrimidin-4-one, 5-ethyl-3,5-dihydro-2-(5-((4-(2-hydroxyethyl)-1-piperazinyl)sulfonyl)-2-propoxyphenyl)-7-propyl-, Hydrochloride (1:2)

27. 5-ethyl-2-(5-{[4-(2-hydroxyethyl)-1-piperazinyl]sulfonyl}-2-propo Xyphenyl)-7-propyl-3,5-dihydro-4h-pyrrolo[3,2-d]pyrimidin-4-one D Ihydrochloride

28. 5-ethyl-3,5-dihydro-2-(5-((4-(2-hydroxyethyl)-1-piperazinyl)sulfonyl)-2-propoxyphenyl)-7-propyl-4h-pyrrolo(3,2-d)pyrimidin-4-one Hydrochloride (1:2)

2.4 Create Date

2019-01-15

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₉Cl₂N₅O₅S
Molecular Weight	604.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	11
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	125
Heavy Atom Count	39
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	3