CAS 477600-74-1

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4 End Use APIs
55 Related Intermediates

Chemistry

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Also known as: 477600-74-1, N-methyl-n-[(3r,4r)-4-methylpiperidin-3-yl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine, Tofacitinib impurity m, Td92pjw2h4, 1206825-36-6, 7h-pyrrolo(2,3-d)pyrimidin-4-amine, n-methyl-n-((3r,4r)-4-methyl-3-piperidinyl)-

Molecular Formula

C₁₃H₁₉N₅

Molecular Weight

245.32 g/mol

InChI Key

XRIARWQZLGCQDM-KOLCDFICSA-N

FDA UNII

TD92PJW2H4

1 2D Structure

CAS 477600-74-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

2.1.2 InChI

InChI=1S/C13H19N5/c1-9-3-5-14-7-11(9)18(2)13-10-4-6-15-12(10)16-8-17-13/h4,6,8-9,11,14H,3,5,7H2,1-2H3,(H,15,16,17)/t9-,11+/m1/s1

2.1.3 InChI Key

XRIARWQZLGCQDM-KOLCDFICSA-N

2.1.4 Canonical SMILES

CC1CCNCC1N(C)C2=NC=NC3=C2C=CN3

2.1.5 Isomeric SMILES

C[C@@H]1CCNC[C@@H]1N(C)C2=NC=NC3=C2C=CN3

2.2 Other Identifiers

2.2.1 UNII

TD92PJW2H4

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 477600-74-1

2. N-methyl-n-[(3r,4r)-4-methylpiperidin-3-yl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine

3. Tofacitinib Impurity M

4. Td92pjw2h4

5. 1206825-36-6

6. 7h-pyrrolo(2,3-d)pyrimidin-4-amine, N-methyl-n-((3r,4r)-4-methyl-3-piperidinyl)-

7. N-methyl-n-((3r,4r)-4-methylpiperidin-3-yl)-7h-pyrrolo(2,3-d)pyrimidin-4-amine

8. Methyl-((3r,4r)-4-methyl-piperidin-3-yl)-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-amine

9. Methyl-[(3r,4r)-4-methyl-piperidin-3-yl]-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-amine

10. Mfcd09878608

11. Unii-td92pjw2h4

12. Schembl1120755

13. Dtxsid70633602

14. 7h-pyrrolo[2,3-d]pyrimidin-4-amine, N-methyl-n-[(3r,4r)-4-methyl-3-piperidinyl]-, Rel-

15. Amy40127

16. Cs-b0706

17. Mfcd23097212

18. Zinc35270116

19. Akos005258732

20. Akos015899957

21. N-methyl-n-[(3r,4r)-4-methyl-3-piperidyl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine

22. Ac-24274

23. Cs-13040

24. A26940

25. 600m741

26. A827336

27. Au-004/43508412

28. J-523688

29. N-methyl-n-(4-methyl-3-piperidinyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine

30. 1h-pyrrolo[2,3-d]pyrimidin-4-amine,n-methyl-n-[(3r,4r)-4-methyl-3-piperidinyl]-

31. Methyl-((3r,4r)4-methyl-piperidin-3-yl)-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-amine

32. Methyl-[(3r,4r)-4-methyl-piperidin-3-yl]-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amine

33. N-methyl-n-[(3r,4r)-4-methyl Piperidin-3-yl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine

34. N-methyl-n-[(3r,4r)-4-methyl-3-piperidinyl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine

2.4 Create Date

2007-12-06

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₉N₅
Molecular Weight	245.32 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	245.16404563 g/mol
Monoisotopic Mass	245.16404563 g/mol
Topological Polar Surface Area	56.8 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	285
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