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Trifluoroacetic acid → 5-(4-Isopropylsulfonylphenyl)-3-[3-[4-[(tetrahydropyran-4-ylamino)methyl]phenyl]isoxazol-5-yl]pyrazin-2-amine

HRID 81378
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HRID 81378 반응식
C(OC([N:8]([C:16]1[C:21]([C:22]2[O:26][N:25]=[C:24]([C:27]3[CH:32]=[CH:31][C:30]([CH2:33]Cl)=[CH:29][CH:28]=3)[CH:23]=2)=[N:20][C:19]([C:35]2[CH:40]=[CH:39][C:38]([S:41]([CH:44]([CH3:46])[CH3:45])(=[O:43])=[O:42])=[CH:37][CH:36]=2)=[CH:18][N:17]=1)C(=O)OC(C)(C)C)=O)(C)(C)C.[NH2:47][CH:48]1[CH2:53][CH2:52][O:51][CH2:50][CH2:49]1.CCN(C(C)C)C(C)C.C(O)(C(F)(F)F)=O.C(=O)([O-])[O-].[K+].[K+]>CN(C=O)C.C(Cl)Cl>[CH:44]([S:41]([C:38]1[CH:39]=[CH:40][C:35]([C:19]2[N:20]=[C:21]([C:22]3[O:26][N:25]=[C:24]([C:27]4[CH:28]=[CH:29][C:30]([CH2:33][NH:47][CH:48]5[CH2:53][CH2:52][O:51][CH2:50][CH2:49]5)=[CH:31][CH:32]=4)[CH:23]=3)[C:16]([NH2:8])=[N:17][CH:18]=2)=[CH:36][CH:37]=1)(=[O:43])=[O:42])([CH3:45])[CH3:46]
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

8

반응물 5

HCID 6422Trifluoroacetic acidHCID 11430Potassium CarbonateHCID 81531DiisopropylethylamineHCID 4192234-AminotetrahydropyranHCID 86680730tert-butyl N-tert-butoxycarbonyl-N-[3-[3-[4-(chloromethyl)phenyl]isoxazol-5-yl]-5-(4-isopropylsulfonylphenyl)pyrazin-2-yl]carbamate

생성물 1

HCID 71537083
5-(4-Isopropylsulfonylphenyl)-3-[3-[4-[(tetrahydropyran-4-ylamino)methyl]phenyl]isoxazol-5-yl]pyrazin-2-amine
수율 87.4%

시약·촉매·용매 2

HCID 6228Dimethylformamide용매HCID 6344Dichloromethane용매

실험 절차

A solution of tert-butyl N-tert-butoxycarbonyl-N-[3-[3-[4-(chloromethyl)phenyl]isoxazol-5-yl]-5-(4-isopropylsulfonylphenyl)pyrazin-2-yl]carbamate 9 (4.1 g, 6.127 mmol), 4-aminotetrahydro-2H-pyran (2.479 g, 24.51 mmol), KI (1.017 g, 324.9 μL, 6.127 mmol) and DIPEA (791.9 mg, 1.067 mL, 6.127 mmol) in DMF (51 mL) was stirred at 40° C. for 3 h then stirred overnight at rt. The mixture was slowly poured onto a stirred ice/water mixture (400 ml) and stirred at rt overnight. The mixture was filtered and washed with water to give a wet paste which was dissolved in warm EtAc (500 ml), washed with water then brine, dried over MgSO4 and concentrated under reduced pressure to give a yellow foam. The above material was dissolved into DCM (40 mL) and treated at RT with TFA (8 mL, 103.8 mmol). The mixture was stirred for 1 h at RT, then concentrated under reduced pressure. The residue was azeotroped three times with a DCM/MeOH yielding a yellow solid that was stirred in a mixture of ethanol (50 mL) and water (50 mL). Excess potassium carbonate (20 mL of 0.5 M, 10 mmol) was added and the mixture was stirred for 45 min at RT. The solid was filtered off, washed with water and dried under high vacuum at 77° C. to give 5-(4-isopropylsulfonylphenyl)-3-[3-[4-[(tetrahydropyran-4-ylamino)methyl]phenyl]isoxazol-5-yl]pyrazin-2-amine (2.857 g, 5.354 mmol) as a free base.

후처리

  1. stirringstirred at rt overnight
  2. filtrationThe mixture was filtered
  3. washwashed with water
  4. customto give a wet paste which
  5. dissolutionwas dissolved in warm EtAc (500 ml)
  6. washwashed with water
  7. dry with materialbrine, dried over MgSO4
  8. concentrationconcentrated under reduced pressure
  9. customto give a yellow foam
  10. stirringThe mixture was stirred for 1 h at RT
  11. concentrationconcentrated under reduced pressure
  12. customThe residue was azeotroped three times with a DCM/MeOH yielding a yellow solid
  13. stirringthat was stirred in a mixture of ethanol (50 mL) and water (50 mL)
  14. stirringthe mixture was stirred for 45 min at RT
  15. filtrationThe solid was filtered off
  16. washwashed with water
  17. customdried under high vacuum at 77° C.

출처 및 근거

ORD 기록
ord-2a10511293784b20a4c1144404ce4a0d
출처 데이터셋
uspto-grants-2014_09
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08846686B2

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