CAS 1022150-12-4

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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

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 Formula	C₂₂H₂₂N₆O
Molecular Weight	386.4 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	386.18550935 g/mol
Monoisotopic Mass	386.18550935 g/mol
Topological Polar Surface Area	90.9 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	521
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1