Deuruxolitinib

Synopsis, Chemistry

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Also known as: D8-ruxolitinib, Ctp-543, Deuruxolitinib [usan], 0ca0vsf91y, 1513883-39-0, C-21543

Molecular Formula

C₁₇H₁₈N₆

Molecular Weight

314.41 g/mol

InChI Key

HFNKQEVNSGCOJV-FBXGHSCESA-N

FDA UNII

0CA0VSF91Y

1 2D Structure

Deuruxolitinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

2.1.2 InChI

InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1/i1D2,2D2,3D2,4D2

2.1.3 InChI Key

HFNKQEVNSGCOJV-FBXGHSCESA-N

2.1.4 Canonical SMILES

C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3

2.1.5 Isomeric SMILES

[2H]C1(C(C(C(C1([2H])[2H])([2H])[2H])([2H])[2H])[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3)[2H]

2.2 Other Identifiers

2.2.1 UNII

0CA0VSF91Y

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. D8-ruxolitinib

2. Ctp-543

3. Deuruxolitinib [usan]

4. 0ca0vsf91y

5. 1513883-39-0

6. C-21543

7. Deuruxolitinib (usan)

8. (3r)-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)-3-[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

9. Unii-0ca0vsf91y

10. Deuruxolitinib [inn]

11. Ctp543

12. Chembl4594381

13. Schembl19555526

14. Gtpl11410

15. Hy-50856s

16. Who 11622

17. Cs-0131647

18. D11866

19. (3r)-3-(2,2,3,3,4,4,5,5-d8)cyclopentyl-3-(4-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-1h-pyrazol-1-yl)propanenitrile

20. (3r)-3-(2,2,3,3,4,4,5,5-d8)cyclopentyl-3-(4-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-1hpyrazol-1-yl)propanenitrile

21. 1h-pyrazole-1-propanenitrile, .beta.-(cyclopentyl-2,2,3,3,4,4,5,5-d8)-4-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-, (.beta.r)-

22. H-pyrazole-1-propanenitrile, Beta-(cyclopentyl-2,2,3,3,4,4,5,5-d8)-4-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-, (betar)-

2.4 Create Date

2014-01-20

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₈N₆
Molecular Weight	314.41 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	314.20950857 g/mol
Monoisotopic Mass	314.20950857 g/mol
Topological Polar Surface Area	83.2 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	453
Isotope Atom Count	8
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1