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1-(5-amino-2-(1-(tert-butyldimethylsilyloxy)-2-methylpropan-2-yloxy)phenyl)-4-methyl-1H-tetrazol-5(4H)-one → 4-((7R,8aS)-octahydro-5,5-dimethylindolizin-7-ylamino)-2-(4-(1-hydroxy-2-methylpropan-2-yloxy)-3-(4,5-dihydro-4-methyl-5-oxotetrazol-1-yl)phenylamino)pyrimidine-5-carbonitrile

HRID 633391
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HRID 633391 반응식
Cl.[CH3:2][C:3]1([CH3:22])[CH2:11][C@H:10]([NH:12][C:13]2[C:18]([C:19]#[N:20])=[CH:17][N:16]=[C:15](Cl)[N:14]=2)[CH2:9][C@H:8]2[N:4]1[CH2:5][CH2:6][CH2:7]2.[NH2:23][C:24]1[CH:25]=[CH:26][C:27]([O:37][C:38]([CH3:49])([CH3:48])[CH2:39][O:40][Si](C(C)(C)C)(C)C)=[C:28]([N:30]2[C:34](=[O:35])[N:33]([CH3:36])[N:32]=[N:31]2)[CH:29]=1>CC(O)C>[NH3:4].[CH3:34][OH:35].[CH3:2][C:3]1([CH3:22])[CH2:11][C@H:10]([NH:12][C:13]2[C:18]([C:19]#[N:20])=[CH:17][N:16]=[C:15]([NH:23][C:24]3[CH:25]=[CH:26][C:27]([O:37][C:38]([CH3:49])([CH3:48])[CH2:39][OH:40])=[C:28]([N:30]4[C:34](=[O:35])[N:33]([CH3:36])[N:32]=[N:31]4)[CH:29]=3)[N:14]=2)[CH2:9][C@H:8]2[N:4]1[CH2:5][CH2:6][CH2:7]2
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참가 물질

5

반응물 2

HCID 867044881-(5-amino-2-(1-(tert-butyldimethylsilyloxy)-2-methylpropan-2-yloxy)phenyl)-4-methyl-1H-tetrazol-5(4H)-oneHCID 867044914-((7R,8aS)-octahydro-5,5-dimethylindolizin-7-ylamino)-2-chloropyrimidine-5-carbonitrile hydrochloride

생성물 2

HCID 21705897Ammonia methanol수율 1%HCID 718115964-((7R,8aS)-octahydro-5,5-dimethylindolizin-7-ylamino)-2-(4-(1-hydroxy-2-methylpropan-2-yloxy)-3-(4,5-dihydro-4-methyl-5-oxotetrazol-1-yl)phenylamino)pyrimidine-5-carbonitrile
수율 157.3%

시약·촉매·용매 1

HCID 3776Isopropanol용매

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온도
70 °C

실험 절차

A mixture of 4-((7R,8aS)-octahydro-5,5-dimethylindolizin-7-ylamino)-2-chloropyrimidine-5-carbonitrile hydrochloride (200 mg, 0.584 mmol, 1.00 equiv), 1-(5-amino-2-(1-(tert-butyldimethylsilyloxy)-2-methylpropan-2-yloxy)phenyl)-4-methyl-1H-tetrazol-5(4H)-one (255 mg, 0.643 mmol, 1.10 equiv), and PTSA monohydrate (225 mg, 1.17 mmol, 2.00 equiv) in IPA (20 mL) was heated at 70° C. overnight. After the first day, in the morning, LCMS indicated a ratio of OTBS-protected product:product=3:1. Thus, more PTSA monohydrate (56 mg, 0.292 mmol, 0.50 equiv) was added and temperature was raised to reflux. The reaction was checked by LCMS in the afternoon, which indicated a ratio of OTBS-protected product:product=1.5:1. Thus, more PTSA monohydrate (56 mg, 0.292 mmol, 0.50 equiv) was added and refluxing was continued. On the second day, in the morning, LCMS indicated a ratio of OTBS-protected product:product=1:4.5. Thus, more PTSA monohydrate (112 mg, 0.585 mmol, 1.00 equiv) was added and refluxing was continued. The reaction awas checked by LCMS in the afternoon, which indicated a ratio of OTBS-protected product:product=1:8. Thus, more PTSA monohydrate (56 mg, 0.292 mmol, 0.50 equiv) was added and refluxing was continued. On the third day, LCMS indicated the reaction was completed. After cooling to ambient temperature, the crude mixture was concentrated to dryness. The residue was taken in water, EtOAc, and aqueous 1N NaOH. The aqueous and organic layers were partitioned, and the aqueous layer was extracted with EtOAc 2×. The organic layer was dried (Na2SO4), filtered, and the solvent removed under vacuum. The crude product was purified by flash chromatography and eluted with DCM:2M NH3/MeOH=100:0 to 94:6 using 1% 2M NH3/MeOH increments to give compound 4-((7R,8aS)-octahydro-5,5-dimethylindolizin-7-ylamino)-2-(4-(1-hydroxy-2-methylpropan-2-yloxy)-3-(4,5-dihydro-4-methyl-5-oxotetrazol-1-yl)phenylamino)pyrimidine-5-carbonitrile (compound 83) (252 mg, 79%) as a solid.

후처리

  1. temperaturetemperature was raised
  2. temperatureto reflux
  3. temperaturerefluxing
  4. temperaturerefluxing
  5. temperaturerefluxing
  6. customOn the third day, LCMS
  7. temperatureAfter cooling to ambient temperature
  8. concentrationthe crude mixture was concentrated to dryness
  9. customThe aqueous and organic layers were partitioned
  10. extractionthe aqueous layer was extracted with EtOAc 2×
  11. dry with materialThe organic layer was dried (Na2SO4)
  12. filtrationfiltered
  13. customthe solvent removed under vacuum
  14. customThe crude product was purified by flash chromatography
  15. washeluted with DCM

출처 및 근거

ORD 기록
ord-fd54ae07502d45fa8ae21cc437d5475e
출처 데이터셋
uspto-grants-2016_04
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09321763B2

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