CAS 477600-73-0

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3 End Use APIs
56 Related Intermediates

Chemistry

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Also known as: 477600-73-0, N-[(3r,4r)-1-benzyl-4-methylpiperidin-3-yl]-n-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine, Tofacitinib benzyl analog, 7h-pyrrolo[2,3-d]pyrimidin-4-amine, n-methyl-n-[(3r,4r)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-, Chembl2152298, K35a6384qd

Molecular Formula

C₂₀H₂₅N₅

Molecular Weight

335.4 g/mol

InChI Key

UMWNXPTXDOVDFE-QAPCUYQASA-N

FDA UNII

K35A6384QD

1 2D Structure

CAS 477600-73-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

2.1.2 InChI

InChI=1S/C20H25N5/c1-15-9-11-25(12-16-6-4-3-5-7-16)13-18(15)24(2)20-17-8-10-21-19(17)22-14-23-20/h3-8,10,14-15,18H,9,11-13H2,1-2H3,(H,21,22,23)/t15-,18+/m1/s1

2.1.3 InChI Key

UMWNXPTXDOVDFE-QAPCUYQASA-N

2.1.4 Canonical SMILES

CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)CC4=CC=CC=C4

2.1.5 Isomeric SMILES

C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)CC4=CC=CC=C4

2.2 Other Identifiers

2.2.1 UNII

K35A6384QD

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 477600-73-0

2. N-[(3r,4r)-1-benzyl-4-methylpiperidin-3-yl]-n-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine

3. Tofacitinib Benzyl Analog

4. 7h-pyrrolo[2,3-d]pyrimidin-4-amine, N-methyl-n-[(3r,4r)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-

5. Chembl2152298

6. K35a6384qd

7. Des-(n-oxopropanenitrile)-n-methylbenzyl Cp-690550

8. Tofacitinib Des-(n-oxopropanenitrile)-n-methylbenzyl

9. N-((3r,4r)-1-benzyl-4-methylpiperidin-3-yl)-n-methyl-7h-pyrrolo(2,3-d)pyrimidin-4-amine

10. N-[(3r,4r)-1-benzyl-4-methyl-3-piperidyl]-n-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine

11. 7h-pyrrolo(2,3-d)pyrimidin-4-amine, N-methyl-n-((3r,4r)-4-methyl-1-(phenylmethyl)-3-piperidinyl)-

12. 1h-pyrrolo[2,3-d]pyrimidin-4-amine,n-methyl-n-[(3r,4r)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-

13. Unii-k35a6384qd

14. Schembl1120769

15. Dtxsid30678791

16. Amy22112

17. Cua60073

18. Bdbm50391994

19. Mfcd16877475

20. Zinc38847049

21. (3r,4r)-(1-benzyl-4-methyl-piperidin-3-yl)-methyl-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-amine

22. Ac-29725

23. Ds-17205

24. C75274

25. (3r,4r)-(1-benzyl-4-methyl-piperidin-3yl)-methyl-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amine

26. [(3r,4r)-1-benzyl-4-methyl-piperidin-3-yl]-methyl-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-amine

27. N-methyl-n-((3r,4r)-4-methyl-1-(phenylmethyl)-3-piperidinyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine

2.4 Create Date

2011-02-14

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₅N₅
Molecular Weight	335.4 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	335.21099582 g/mol
Monoisotopic Mass	335.21099582 g/mol
Topological Polar Surface Area	48 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	424
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