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Hydrochloric Acid → tert-Butyl 3-(4-((4-(2-(2-amino-2-oxoethyl)phenethyl)-5-(trifluoromethyl)pyrimidin-2-yl)amino)phenyl)azetidine-1-carboxylate

HRID 1779045
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HRID 1779045 반응식
C1C=CC2N(O)N=[N:7]C=2C=1.CCN=C=NCCCN(C)C.Cl.Cl.[C:24]([O:28][C:29]([N:31]1[CH2:34][CH:33]([C:35]2[CH:40]=[CH:39][C:38]([NH:41][C:42]3[N:47]=[C:46]([CH2:48][CH2:49][C:50]4[CH:55]=[CH:54][CH:53]=[CH:52][C:51]=4[CH2:56][C:57]([OH:59])=O)[C:45]([C:60]([F:63])([F:62])[F:61])=[CH:44][N:43]=3)=[CH:37][CH:36]=2)[CH2:32]1)=[O:30])([CH3:27])([CH3:26])[CH3:25].CCN(CC)CC.C(=O)([O-])[O-].[NH4+].[NH4+]>CN(C=O)C>[NH2:7][C:57](=[O:59])[CH2:56][C:51]1[CH:52]=[CH:53][CH:54]=[CH:55][C:50]=1[CH2:49][CH2:48][C:46]1[C:45]([C:60]([F:62])([F:61])[F:63])=[CH:44][N:43]=[C:42]([NH:41][C:38]2[CH:39]=[CH:40][C:35]([CH:33]3[CH2:32][N:31]([C:29]([O:28][C:24]([CH3:25])([CH3:26])[CH3:27])=[O:30])[CH2:34]3)=[CH:36][CH:37]=2)[N:47]=1
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참가 물질

8

반응물 6

HCID 313Hydrochloric Acid2회HCID 8471TriethylamineHCID 757711-Hydroxybenzotriazole2회HCID 517111Ammonium Carbonate2회HCID 27239391,3-Propanediamine, N'-(ethylcarbonimidoyl)-N,N-dimethyl-, monohydrochloride2회HCID 86712688
2-(2-(2-(2-((4-(1-(tert-Butoxycarbonyl)azetidin-3-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetic acid

생성물 1

HCID 86712689tert-Butyl 3-(4-((4-(2-(2-amino-2-oxoethyl)phenethyl)-5-(trifluoromethyl)pyrimidin-2-yl)amino)phenyl)azetidine-1-carboxylate

시약·촉매·용매 1

HCID 6228Dimethylformamide용매

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온도
40 °C

실험 절차

HOBt (146 mg, 1.07 mmol) and EDCl.HCl (207 mg, 1.07 mmol) were added to a solution of 2-(2-(2-(2-((4-(1-(tert-butoxycarbonyl)azetidin-3-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetic acid (A81) (0.500 g, 0.898 mmol) and Et3N (455 μL, 4.49 mmol) in DMF (13 mL). After 10 minutes ammonium carbonate (1.65 g, 18.0 mmol) was added and the resulting mixture was stirred at 40° C. for 22 hours. Additional HOBt (0.072 g, 0.539 mmol), EDCl.HCl (0.103 g, 0.539 mmol) and ammonium carbonate (0.413 g, 4.49 mmol) were added and the mixture stirred at 45° C. for 24 hours. The volatiles were removed in vacuo and water (25 mL) added to the residue resulting in the formation of a precipitate. The resulting suspension was sonicated for several minutes, filtered and the filter cake dried to give a solid which was adsorbed onto silica gel and purified by column chromatography (CombiFlash Rf, 40 g SiO2 cartridge, 25-70% EtOAc in cyclohexane) to give the title compound A82 as a white solid (346 mg, 69%); 1H NMR (300 MHz, d6-DMSO) δ 10.21 (s, 1H), 8.68 (s, 1H), 7.74 (d, J=8.6 Hz, 2H), 7.42 (s, 1H), 7.30 (d, J=8.6 Hz, 2H), 7.24-7.16 (m, 4H), 6.91 (s, 1H), 4.23 (t, J=8.0 Hz, 2H), 3.85-3.71 (m, 3H), 3.50 (s, 2H), 3.12-3.04 (m, 4H), 1.40 (s, 9H). LCMS-B: rt 8.187 min; m/z 556 [M+H]+.

후처리

  1. stirringthe mixture stirred at 45° C. for 24 hours
  2. customThe volatiles were removed in vacuo and water (25 mL)
  3. additionadded to the residue
  4. customresulting in the formation of a precipitate
  5. customThe resulting suspension was sonicated for several minutes
  6. filtrationfiltered
  7. customthe filter cake dried
  8. customto give a solid which
  9. custompurified by column chromatography (CombiFlash Rf, 40 g SiO2 cartridge, 25-70% EtOAc in cyclohexane)

출처 및 근거

ORD 기록
ord-b1107e9f614c4ec2aac7990141479f8d
출처 데이터셋
uspto-grants-2016_02
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09266864B2

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