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1-Hydroxybenzotriazole → tert-Butyl 4-(4-((4-(2-(2-amino-2-oxoethyl)phenethyl)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-3-methoxyphenyl)piperidine-1-carboxylate

HRID 705746
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Reaktionsgleichung

Reaktionsgleichung von HRID 705746
CO[C:3]1[CH:4]=[C:5]([CH:33]2[CH2:38][CH2:37][N:36]([C:39]([O:41][C:42]([CH3:45])([CH3:44])[CH3:43])=[O:40])[CH2:35][CH2:34]2)[CH:6]=[CH:7][C:8]=1[NH:9][C:10]1[N:15]=[C:14]([CH2:16][CH2:17][C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][C:19]=2[CH2:24][C:25](OC)=[O:26])[C:13]([C:29]([F:32])([F:31])[F:30])=[CH:12][N:11]=1.O.[OH-].[Li+].C1C=CC2N(O)N=NC=2C=1.CCN=C=NCCCN(C)C.Cl.CCN(C(C)C)C(C)C.[C:80](=[O:83])([O-])[O-].[NH4+:84].[NH4+].C(=O)(O)[O-].[Na+]>C1COCC1.O>[NH2:84][C:25](=[O:26])[CH2:24][C:19]1[CH:20]=[CH:21][CH:22]=[CH:23][C:18]=1[CH2:17][CH2:16][C:14]1[C:13]([C:29]([F:32])([F:31])[F:30])=[CH:12][N:11]=[C:10]([NH:9][C:8]2[CH:7]=[CH:6][C:5]([CH:33]3[CH2:38][CH2:37][N:36]([C:39]([O:41][C:42]([CH3:45])([CH3:44])[CH3:43])=[O:40])[CH2:35][CH2:34]3)=[CH:4][C:3]=2[O:83][CH3:80])[N:15]=1
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Komponenten

10

Edukt 7

HCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 168937Lithium hydroxide, monohydrateHCID 516892Sodium BicarbonateHCID 517111Ammonium CarbonateHCID 27239391,3-Propanediamine, N'-(ethylcarbonimidoyl)-N,N-dimethyl-, monohydrochloride
HCID 71225817
tert-Butyl 4-(3-methoxy-4-((4-(2-(2-methoxy-2-oxoethyl)phenethyl)-5-(trifluoromethyl)pyrimidin-2-yl)amino)phenyl)piperidine-1-carboxylate

Produkt 1

HCID 68283338tert-Butyl 4-(4-((4-(2-(2-amino-2-oxoethyl)phenethyl)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-3-methoxyphenyl)piperidine-1-carboxylate

Reagenzien, Katalysatoren, Lösungsmittel 2

HCID 962WaterLösungsmittelHCID 8028TetrahydrofuranLösungsmittel

Versuchsvorschrift

tert-Butyl 4-(3-methoxy-4-((4-(2-(2-methoxy-2-oxoethyl)phenethyl)-5-(trifluoromethyl)pyrimidin-2-yl)amino)phenyl)piperidine-1-carboxylate (I21) (3.62 g, 5.76 mmol) was dissolved in THF (200 mL) then a solution of lithium hydroxide monohydrate (1.21 g, 28.8 mmol) in water (100 mL) was added. The resulting mixture was stirred for 18 hours at room temperature then concentrated. The residue was poured into saturated sodium bicarbonate (200 mL) and water (300 mL). The resulting mixture was extracted with ethyl acetate (3×300 mL) and the combined organic phases were washed with brine, dried over sodium sulfate and evaporated. The residue was evaporated from toluene then dissolved in THF (70 mL) and DMF (12 mL) at 30° C. under nitrogen. The mixture was stirred vigorously while HOBT (1.012 g, 7.49 mind), EDCI.HCl (1.330 g, 7.49 mmol) and DIPEA (5.02 mL, 28.8 mmol) were added. After five minutes ammonium carbonate (2.77 g, 28.8 mmol) was added and stirring continued for 16 hours. The resulting mixture was poured into saturated sodium bicarbonate (300 mL) and extracted with ethyl acetate (3×300 mL). The combined organic phases were washed with 1:1 saturated brine:water (2×300 mL), brine (300 mL), dried over sodium sulfate and evaporated. The residue was chromatographed (120 g cartridge, 0-80% ethyl acetate/petroleum benzine 40-60° C.) to give the title compound (I23) (2.698 g, 76% over two steps) as a white solid; 1H NMR (400 MHz, CDCl3) δ 8.54 (s, 1H), 8.28 (d, J=8.3 Hz, 1H), 7.86 (s, 1H), 7.29-7.22 (m, overlaps with residual CHCl3), 6.86 (dd, J=8.3, 1.9 Hz, 1H), 6.76 (d, J=1.9 Hz, 1H), 5.37 (d, J=15.9 Hz, 2H), 4.25 (s, 2H), 3.93 (s, 3H), 3.71 (s, 2H), 3.18-3.04 (m, 4H), 2.81 (t, J=12.5 Hz, 2H), 2.64 (tt, J=12.0, 3.4 Hz, 1H), 1.84 (d, J=12.9 Hz, 2H), 1.99-1.55 (m, overlaps with water), 1.49 (s, 9H). LCMS Method C: rt 6.59 min; m/z 614.2 [M+H]+, 558.1 [M-tBu+2H]+; m/z 612.2 [M−H]−.

Aufarbeitung

  1. concentrationthen concentrated
  2. additionThe residue was poured into saturated sodium bicarbonate (200 mL) and water (300 mL)
  3. extractionThe resulting mixture was extracted with ethyl acetate (3×300 mL)
  4. washthe combined organic phases were washed with brine
  5. dry with materialdried over sodium sulfate
  6. customevaporated
  7. customThe residue was evaporated from toluene
  8. dissolutionthen dissolved in THF (70 mL)
  9. customat 30° C.
  10. additionwere added
  11. stirringstirring
  12. waitcontinued for 16 hours
  13. extractionextracted with ethyl acetate (3×300 mL)
  14. washThe combined organic phases were washed with 1:1 saturated brine
  15. dry with materialwater (2×300 mL), brine (300 mL), dried over sodium sulfate
  16. customevaporated
  17. customThe residue was chromatographed (120 g cartridge, 0-80% ethyl acetate/petroleum benzine 40-60° C.)

Quellen und Nachweise

ORD-Eintrag
ord-5c92dccb910b4f7581f71a1b4195a7c2
Quelldatensatz
uspto-grants-2015_11
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US09174946B2

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