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llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
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Aminopyrazine → N-(pyrazin-2-yl)-4-(2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-sulfonamide

HRID 528562
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HRID 528562 반응식
FC1C(F)=C(F)C(F)=C(F)C=1[O:4][S:5]([C:8]1[CH:9]=[CH:10][C:11]2[N:16]([C:17]3[CH:22]=[CH:21][C:20]([C:23]([F:26])([F:25])[F:24])=[CH:19][C:18]=3[C:27]3[CH2:32][CH2:31][N:30](C(OC(C)(C)C)=O)[CH2:29][CH:28]=3)[CH2:15][CH2:14][O:13][C:12]=2[CH:40]=1)(=O)=[O:6].[N:49]1[CH:54]=[CH:53][N:52]=[CH:51][C:50]=1[NH2:55].C[Si]([N-][Si](C)(C)C)(C)C.[Li+]>C(O)(C(F)(F)F)=O.C1COCC1>[N:49]1[CH:54]=[CH:53][N:52]=[CH:51][C:50]=1[NH:55][S:5]([C:8]1[CH:9]=[CH:10][C:11]2[N:16]([C:17]3[CH:22]=[CH:21][C:20]([C:23]([F:24])([F:26])[F:25])=[CH:19][C:18]=3[C:27]3[CH2:32][CH2:31][NH:30][CH2:29][CH:28]=3)[CH2:15][CH2:14][O:13][C:12]=2[CH:40]=1)(=[O:6])=[O:4]
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참가 물질

6

반응물 3

HCID 78747AminopyrazineHCID 2733832Lithium hexamethyldisilazaneHCID 89761263tert-butyl 4-(2-(7-((perfluorophenoxy)sulfonyl)-2H-benzo[b][1,4]oxazin-4(3H)-yl)-5-(trifluoromethyl)phenyl)-5,6-dihydropyridine-1(2H)-carboxylate

생성물 1

HCID 71711366N-(pyrazin-2-yl)-4-(2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-sulfonamide수율 49.1%

시약·촉매·용매 2

HCID 6422Trifluoroacetic acid촉매HCID 8028Tetrahydrofuran용매

실험 절차

A round-bottom flask was charged with tert-butyl 4-(2-(7-((perfluorophenoxy)sulfonyl)-2H-benzo[b][1,4]oxazin-4(3H)-yl)-5-(trifluoromethyl)phenyl)-5,6-dihydropyridine-1(2H)-carboxylate (INTERMEDIATE AA, 37.7 mg, 0.053 mmol), pyrazin-2-amine (7.61 mg, 0.080 mmol, TCI America, Portland, Oreg.), and THF (1 mL) to give a clear, colorless solution. The flask was cooled in a dry ice-acetone bath for 5 min, then lithium bis(trimethylsilyl)amide (1M in THF) (112 μL, 0.112 mmol) was added dropwise over 30 s to give a light-yellow solution. After 20 min, the flask was lowered into an ice bath. After another 30 min, TFA (3 drops) was added via syringe, and the mixture was concentrated. The residue was dissolved in DCM (1 mL) and TFA (0.5 mL). After 20 min, the mixture was concentrated, and the residue was dissolved in MeOH and loaded onto a 500 mg SCX-2 ion exchange column. The column was eluted with MeOH then with 2N ammonia in methanol. The basic fraction was concentrated. The residue was further purified by chromatography on silica gel (12 g column, 10% MeOH/DCM, then 20% of a 2N ammonia in methanol solution dissolved in DCM) to give N-(pyrazin-2-yl)-4-(2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-sulfonamide (13.49 mg, 0.026 mmol) as an off-white solid. 1H NMR (400 MHz, DMSO-d6) δ ppm 8.08 (s, 1 H), 8.02 (s, 1 H), 7.86 (br. s., 1 H), 7.72 (dd, J=1.7, 8.6 Hz, 2 H), 7.59 (d, J=1.9 Hz, 1 H), 7.54 (d, J=8.1 Hz, 1 H), 6.43 (d, J=8.5 Hz, 1 H), 5.87 (br. s., 1 H), 4.27 (br. s., 2 H), 3.61-3.53 (m, J=6.1 Hz, 5 H), 3.09 (br. s., 2 H), 2.39-2.30 (m, 1 H). m/z (ESI) 518.4 (M+H)+.

후처리

  1. customto give a clear, colorless solution
  2. temperatureThe flask was cooled in a dry ice-acetone bath for 5 min
  3. customto give a light-yellow solution
  4. customthe flask was lowered into an ice bath
  5. waitAfter another 30 min
  6. concentrationthe mixture was concentrated
  7. dissolutionThe residue was dissolved in DCM (1 mL)
  8. waitAfter 20 min
  9. concentrationthe mixture was concentrated
  10. dissolutionthe residue was dissolved in MeOH
  11. washThe column was eluted with MeOH
  12. concentrationThe basic fraction was concentrated
  13. customThe residue was further purified by chromatography on silica gel (12 g column, 10% MeOH/DCM
  14. dissolution20% of a 2N ammonia in methanol solution dissolved in DCM)

출처 및 근거

ORD 기록
ord-47284b7a92be4d638d43e900f0c9a870
출처 데이터셋
uspto-grants-2016_05
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09346798B2

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