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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

CAS 1022150-11-3
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 Weight 486.6 g/mol
Molecular Formula C27H30N6O3
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass486.23793884 g/mol
Monoisotopic Mass486.23793884 g/mol
Topological Polar Surface Area108 Ų
Heavy Atom Count36
Formal Charge0
Complexity734
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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