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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

CAS 477600-74-1
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 Weight 245.32 g/mol
Molecular Formula C13H19N5
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass245.16404563 g/mol
Monoisotopic Mass245.16404563 g/mol
Topological Polar Surface Area56.8 Ų
Heavy Atom Count18
Formal Charge0
Complexity285
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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