SHR0302

Synopsis, Chemistry

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Also known as: Shr0302, 1445987-21-2, Ivarmacitinib [usan], Unii-k6k4b9z5tv, K6k4b9z5tv, (3as,6ar)-n-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-2-carboxamide

Molecular Formula

C₁₈H₂₂N₈O₂S

Molecular Weight

414.5 g/mol

InChI Key

DNBCBAXDWNDRNO-FOSCPWQOSA-N

FDA UNII

K6K4B9Z5TV

1 2D Structure

SHR0302

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3aS,6aR)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

2.1.2 InChI

InChI=1S/C18H22N8O2S/c1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)24-29-17/h3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27)/t10-,11+,12?

2.1.3 InChI Key

DNBCBAXDWNDRNO-FOSCPWQOSA-N

2.1.4 Canonical SMILES

CN(C1CC2CN(CC2C1)C(=O)NC3=NC(=NS3)OC)C4=NC=NC5=C4C=CN5

2.1.5 Isomeric SMILES

CN(C1C[C@@H]2CN(C[C@@H]2C1)C(=O)NC3=NC(=NS3)OC)C4=NC=NC5=C4C=CN5

2.2 Other Identifiers

2.2.1 UNII

K6K4B9Z5TV

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cyclopenta(c)pyrrole-2(1h)-carboxamide, Hexahydro-n-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-(methyl-7h-pyrrolo(2,3-d)pyrimidin-4-ylamino)-, (3a Alpha,5 Alpha,6a Alpha)-

2. Ivarmacitinib Sulfate

3. Shr0302

4. Shr0302 Base

2.3.2 Depositor-Supplied Synonyms

1. Shr0302

2. 1445987-21-2

3. Ivarmacitinib [usan]

4. Unii-k6k4b9z5tv

5. K6k4b9z5tv

6. (3as,6ar)-n-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-2-carboxamide

7. Shr-0302

8. Shr0302 Base

9. Ivarmacitinib [inn]

10. Shr0302 Free Base

11. Shr-0302 Free Base

12. Schembl15077696

13. Schembl15077710

14. Schembl16191633

15. Gtpl11878

16. Ex-a5101

17. Who 11823

18. Ncgc00687790-01

19. Ac-36766

20. Example 34 [wo2013091539a1]

21. Hy-112724

22. Cs-0062969

23. Us9527851, 34

24. Us9527851, 74

25. (3ar,5s,6as)-n-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-(methyl (7h-pyrrolo(2,3- D)pyrimidin-4-yl)amino) Hexahydrocyclopenta(c)pyrrole-2(1h)-carboxamide

26. (3ar,5s,6as)-n-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-(methyl (7h-pyrrolo(2,3-d)pyrimidin-4-yl)amino) Hexahydrocyclopenta(c)pyrrole-2(1h)-carboxamide

27. (3ar,6as)-n-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-2-carboxamide

28. Cyclopenta(c)pyrrole-2(1h)-carboxamide, Hexahydro-n-(3-methoxy-1,2,4- Thiadiazol-5-yl)-5-(methyl-7h-pyrrolo(2,3-d)pyrimidin-4-ylamino)-, (3a.alpha.,5.alpha.,6a.alpha.)-

29. Cyclopenta(c)pyrrole-2(1h)-carboxamide, Hexahydro-n-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-(methyl-7h-pyrrolo(2,3-d)pyrimidin-4-ylamino)-, (3aalpha,5alpha,6aalpha)-

30. Rel-(3ar,5s,6as)-n-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-(methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino)hexahydrocyclopenta[c]pyrrole-2(1h)-carboxamide

2.4 Create Date

2013-08-05

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₂N₈O₂S
Molecular Weight	414.5 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	414.15864315 g/mol
Monoisotopic Mass	414.15864315 g/mol
Topological Polar Surface Area	140 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	600
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1