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    Ivarmacitinib

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    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

    2D Structure

    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 Weight 414.5 g/mol
    Molecular Formula C18H22N8O2S
    XLogP32.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count4
    Exact Mass414.15864315 g/mol
    Monoisotopic Mass414.15864315 g/mol
    Topological Polar Surface Area140 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity600
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1