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Water → HCID 178457357, 화합물

HRID 511663
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HRID 511663 반응식
FC(F)(F)C(O)=O.O.COC1C=C(OC)C=CC=1C[NH:14][C:15]1[C:16]2[CH:23]=[CH:22][N:21]([C@H:24]3[C@H:31]4[C@H:27]([O:28]C(C)(C)[O:30]4)[C@@H:26]([CH2:34][N:35]([CH:56]([CH3:58])[CH3:57])[CH:36]4[CH2:39][CH:38]([CH2:40][CH2:41][C:42]5[NH:46][C:45]6[CH:47]=[CH:48][C:49]([O:51][C:52]([F:55])([F:54])[F:53])=[CH:50][C:44]=6[N:43]=5)[CH2:37]4)[CH2:25]3)[C:17]=2[N:18]=[CH:19][N:20]=1.C([SiH](CC)CC)C.C([O-])([O-])=O.[K+].[K+]>CO.O>[NH2:14][C:15]1[C:16]2[CH:23]=[CH:22][N:21]([C@@H:24]3[CH2:25][C@H:26]([CH2:34][N:35]([CH:56]([CH3:57])[CH3:58])[CH:36]4[CH2:37][CH:38]([CH2:40][CH2:41][C:42]5[NH:46][C:45]6[CH:47]=[CH:48][C:49]([O:51][C:52]([F:53])([F:55])[F:54])=[CH:50][C:44]=6[N:43]=5)[CH2:39]4)[C@@H:27]([OH:28])[C@H:31]3[OH:30])[C:17]=2[N:18]=[CH:19][N:20]=1
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

8

반응물 5

HCID 962WaterHCID 6422Trifluoroacetic acidHCID 11430Potassium CarbonateHCID 12052TriethylsilaneHCID 178491017HCID 178491017, 화합물

생성물 1

HCID 178457357HCID 178457357, 화합물수율 32.9%

시약·촉매·용매 2

HCID 962Water촉매HCID 887Methanol용매

실험 절차

Trifluoroacetic Acid (10 mL, 100 mmol) added to a mixture of Water (1 mL, 60 mmol) and N-(2,4-dimethoxybenzyl)-7-((3aS,4R,6R,6aR)-6-((isopropyl(3-(2-(5-(trifluoromethoxy)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)amino)methyl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (0.91 g, 1.2 mmol) at RT. The reaction was stirred overnight at RT then quenched by the addition of Triethylsilane (0.37 mL, 2.3 mmol). The volatiles were removed in vacuo and resulting residue was taken up in MeOH (15 mls). 500 mgs of K2CO3 and 8 drops H2O were added and reaction stirred at RT for 1 hour. Mixture was filtered and filter cake washed with 10 mls MeOH. The filtrate was concentrated and the resulting residue purified by flash chromatography (DCM/7N NH3 in MeOH 90:10) to yield the desired product (0.232 g) as an off white foam. MS (ESI+) for C29H36F3N7O3 m/z 588.2 [M+H]+; MS (ESI−) for C29H36F3N7O3 m/z 586.2 [M−H]−; HPLC purity >90% (ret. time, 2.570 min.) 1H NMR (400 MHz, d4-MeOH) δH 8.082 & 8.079 (s, 1H, overlapping peaks due to cis and trans isomers), 7.554-7.524 (m, 1H), 7.414 (s, 1H), 7.225-7.209 (m, 1H), 7.155-7.127 (m, 1H), 6.618-6.609 (m, 1H), 4.363-4.323 (m, 1H), 3.976-3.932 (m, 1H), 3.606-3.524 (m, 0.5H (methine from trans isomer)), 3.156-3.110 (m, 0.5H (methine from cis isomer), 3.089-3.006 (m, 1H), 2.731-2.679 (m, 1H), 2.544-2.360 (m, 2H), 2.256-2.239 (m, 3H), 2.093-2.061 (m, 2H), 1.987-1.861 (m, 3H), 1.648-1.568 (m, 2H), 1.072-1.006 (m, 6H).

후처리

  1. customThe volatiles were removed in vacuo
  2. customresulting residue
  3. customreaction
  4. stirringstirred at RT for 1 hour
  5. filtrationMixture was filtered
  6. filtrationfilter cake
  7. washwashed with 10 mls MeOH
  8. concentrationThe filtrate was concentrated
  9. customthe resulting residue purified by flash chromatography (DCM/7N NH3 in MeOH 90:10)

출처 및 근거

ORD 기록
ord-d40e5b907f6a419097f479c862332824
출처 데이터셋
uspto-grants-2015_08
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09096634B2

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