CAS 1022150-11-3

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Also known as: 1022150-11-3, Ibrutinib impurity 1, 1-piperidinecarboxylic acid, 3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]-, 1,1-dimethylethyl ester, (3r)-, Tert-butyl (3r)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate, (r)-tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate, Mfcd28167899

Molecular Formula

C₂₇H₃₀N₆O₃

Molecular Weight

486.6 g/mol

InChI Key

NTSAEGNFPKKRLX-LJQANCHMSA-N

1 2D Structure

CAS 1022150-11-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

2.1.2 InChI

InChI=1S/C27H30N6O3/c1-27(2,3)36-26(34)32-15-7-8-19(16-32)33-25-22(24(28)29-17-30-25)23(31-33)18-11-13-21(14-12-18)35-20-9-5-4-6-10-20/h4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H2,28,29,30)/t19-/m1/s1

2.1.3 InChI Key

NTSAEGNFPKKRLX-LJQANCHMSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1022150-11-3

2. Ibrutinib Impurity 1

3. 1-piperidinecarboxylic Acid, 3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]-, 1,1-dimethylethyl Ester, (3r)-

4. Tert-butyl (3r)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

5. (r)-tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

6. Mfcd28167899

7. Schembl12808088

8. Amy38690

9. Cs-m2599

10. Akos027423967

11. Zinc116710784

12. Ac-29711

13. Ds-18876

14. A896849

15. (r)-3-[4-amino-3-(4-phenoxy-phenyl)-pyrazolo[3,4-d]pyrimidin-1-yl]-piperidine-1-carboxylic Acid Tert-butyl Ester

16. (r)-t-butyl 3-(4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate

17. (r)-tert-butyl3-(4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate

18. 1-piperidinecarboxylic Acid,3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]-,1,1-dimethylethyl Ester,(3r)-

19. Tert-butyl (r)-3-(4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate

2.3 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₀N₆O₃
Molecular Weight	486.6 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	486.23793884 g/mol
Monoisotopic Mass	486.23793884 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	734
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