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Also known as: 1022150-12-4, Btk inhibitor 1 r enantiomer, Ibt6a, Nr6gn4mc2r, Btk inhibitor 1 r-enantiomer, Ibrutinib n-desacryloyl impurity
Molecular Formula
C22H22N6O
Molecular Weight
386.4  g/mol
InChI Key
GPSQYTDPBDNDGI-MRXNPFEDSA-N
FDA UNII
NR6GN4MC2R

CAS 1022150-12-4
1 2D Structure

CAS 1022150-12-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
2.1.2 InChI
InChI=1S/C22H22N6O/c23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26)/t16-/m1/s1
2.1.3 InChI Key
GPSQYTDPBDNDGI-MRXNPFEDSA-N
2.1.4 Canonical SMILES
C1CC(CNC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
2.1.5 Isomeric SMILES
C1C[C@H](CNC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
2.2 Other Identifiers
2.2.1 UNII
NR6GN4MC2R
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 1022150-12-4

2. Btk Inhibitor 1 R Enantiomer

3. Ibt6a

4. Nr6gn4mc2r

5. Btk Inhibitor 1 R-enantiomer

6. Ibrutinib N-desacryloyl Impurity

7. 3-(4-phenoxyphenyl)-1-[(3r)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

8. (r)-3-(4-phenoxyphenyl)-1-(piperidin-3-yl)-1h-pyrazolo(3,4-d)pyrimidin-4-amine

9. 1h-pyrazolo(3,4-d)pyrimidin-4-amine, 3-(4-phenoxyphenyl)-1-(3r)-3-piperidinyl-

10. Mfcd20482137

11. 1h-pyrazolo[3,4-d]pyrimidin-4-amine, 3-(4-phenoxyphenyl)-1-(3r)-3-piperidinyl-

12. Unii-nr6gn4mc2r

13. Schembl1614096

14. Btk Inhibitor 1 (r Enantiomer)

15. Amy19226

16. Ex-a3594

17. Hy-13036a

18. Zinc95080215

19. Akos024462875

20. Ds-7364

21. Ncgc00378594-02

22. Bp-27839

23. F10530

24. (r)-3-(4-phenoxy Phenyl)-1-(piperidin-3-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine

25. (r)-3-(4-phenoxyphenyl)-1-(piperidin-3-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-am Ine

2.4 Create Date
2012-08-19
3 Chemical and Physical Properties
Molecular Weight 386.4 g/mol
Molecular Formula C22H22N6O
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass386.18550935 g/mol
Monoisotopic Mass386.18550935 g/mol
Topological Polar Surface Area90.9 Ų
Heavy Atom Count29
Formal Charge0
Complexity521
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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