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ACTIVE PHARMA INGREDIENTS

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Also known as: 1187594-14-4, Ilunocitinib [usan], Ly3411067, N3tb5ah8b9, Ly-3411067, 2-[1-cyclopropylsulfonyl-3-[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

Molecular Formula

C₁₇H₁₇N₇O₂S

Molecular Weight

383.4 g/mol

InChI Key

RVOUEXFKIYNODQ-UHFFFAOYSA-N

FDA UNII

N3TB5AH8B9

1 2D Structure

Ilunocitinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2.1.2 InChI

InChI=1S/C17H17N7O2S/c18-5-4-17(9-23(10-17)27(25,26)13-1-2-13)24-8-12(7-22-24)15-14-3-6-19-16(14)21-11-20-15/h3,6-8,11,13H,1-2,4,9-10H2,(H,19,20,21)

2.1.3 InChI Key

RVOUEXFKIYNODQ-UHFFFAOYSA-N

2.2 Other Identifiers

2.2.1 UNII

N3TB5AH8B9

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1187594-14-4

2. Ilunocitinib [usan]

3. Ly3411067

4. N3tb5ah8b9

5. Ly-3411067

6. 2-[1-cyclopropylsulfonyl-3-[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

7. Ilunocitinib [inn]

8. 3-azetidineacetonitrile, 1-(cyclopropylsulfonyl)-3-(4-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-1h-pyrazol-1-yl)-

9. 1-(cyclopropylsulfonyl)-3-(4-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-1h-pyrazol-1-yl)-3-azetidineacetonitrile

10. 2-(1-cyclopropylsulfonyl-3-(4-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)pyrazol-1-yl)azetidin-3-yl)acetonitrile

11. Refchem:147900

12. Unii-n3tb5ah8b9

13. Who 11894

14. (1-(cyclopropanesulfonyl)-3-(4-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-1h-pyrazol-1-yl)azetidin-3-yl)acetonitrile

15. 2-(3-(4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl)-1-(cyclopropylsulfonyl)azetidin-3-yl)acetonitrile

16. Schembl870650

17. Orb2704076

18. Orb2944228

19. Chembl4802241

20. Schembl29577031

21. Gtpl11670

22. Rvouexfkiynodq-uhfffaoysa-n

23. Ex-a9647

24. Akos040756527

25. Da-74442

26. Ms-26294

27. Hy-132819

28. Cs-0204093

29. G18507

30. (1-(cyclopropylsulfonyl)-3-(4-(1,5,7-triaza-1h-inden-4-yl)-1-pyrazolyl)-3-azetidinyl)acetonitrile

2.4 Create Date

2009-10-19

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₇N₇O₂S
Molecular Weight	383.4 g/mol
XLogP3	-0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	129
Heavy Atom Count	27
Formal Charge	0
Complexity	734
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