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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

CAS 477600-73-0
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 Weight 335.4 g/mol
Molecular Formula C20H25N5
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass335.21099582 g/mol
Monoisotopic Mass335.21099582 g/mol
Topological Polar Surface Area48 Ų
Heavy Atom Count25
Formal Charge0
Complexity424
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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