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1-(5-amino-2-(1-(tert-butyldimethylsilyloxy)-2-methylpropan-2-yloxy)phenyl)-4-methyl-1H-tetrazol-5(4H)-one → 1-(2-(1-hydroxy-2-methylpropan-2-yloxy)-5-(4-((7R,8aS)-octahydro-5,5-dimethylindolizin-7-ylamino)-5-fluoropyrimidin-2-ylamino)phenyl)-4-methyl-1H-tetrazol-5(4H)-one

HRID 633390
ノート
印刷プレビュー

反応式

HRID 633390 の反応式
Cl.Cl[C:3]1[N:8]=[C:7]([NH:9][C@@H:10]2[CH2:18][C@H:17]3[N:13]([CH2:14][CH2:15][CH2:16]3)[C:12]([CH3:20])([CH3:19])[CH2:11]2)[C:6]([F:21])=[CH:5][N:4]=1.[NH2:22][C:23]1[CH:24]=[CH:25][C:26]([O:36][C:37]([CH3:48])([CH3:47])[CH2:38][O:39][Si](C(C)(C)C)(C)C)=[C:27]([N:29]2[C:33](=[O:34])[N:32]([CH3:35])[N:31]=[N:30]2)[CH:28]=1>CC(O)C>[NH3:4].[CH3:33][OH:34].[OH:39][CH2:38][C:37]([CH3:48])([O:36][C:26]1[CH:25]=[CH:24][C:23]([NH:22][C:3]2[N:8]=[C:7]([NH:9][C@@H:10]3[CH2:18][C@H:17]4[N:13]([CH2:14][CH2:15][CH2:16]4)[C:12]([CH3:20])([CH3:19])[CH2:11]3)[C:6]([F:21])=[CH:5][N:4]=2)=[CH:28][C:27]=1[N:29]1[C:33](=[O:34])[N:32]([CH3:35])[N:31]=[N:30]1)[CH3:47]
参加物実験手順後処理出典と根拠反応ノート

参加物

5

反応物 2

HCID 867044881-(5-amino-2-(1-(tert-butyldimethylsilyloxy)-2-methylpropan-2-yloxy)phenyl)-4-methyl-1H-tetrazol-5(4H)-oneHCID 86704489(7R,8aS)-N-(2-chloro-5-fluoropyrimidin-4-yl)-octahydro-5,5-dimethylindolizin-7-amine hydrochloride

生成物 2

HCID 21705897Ammonia methanol収率 1%HCID 718116371-(2-(1-hydroxy-2-methylpropan-2-yloxy)-5-(4-((7R,8aS)-octahydro-5,5-dimethylindolizin-7-ylamino)-5-fluoropyrimidin-2-ylamino)phenyl)-4-methyl-1H-tetrazol-5(4H)-one
収率 139.1%

試薬・触媒・溶媒 1

HCID 3776Isopropanol溶媒

実験手順

A mixture of (7R,8aS)-N-(2-chloro-5-fluoropyrimidin-4-yl)-octahydro-5,5-dimethylindolizin-7-amine hydrochloride (775 mg, 2.31 mmol, 1.00 equiv), 1-(5-amino-2-(1-(tert-butyldimethylsilyloxy)-2-methylpropan-2-yloxy)phenyl)-4-methyl-1H-tetrazol-5(4H)-one (1.00 g, 2.54 mmol, 1.10 equiv), and PTSA monohydrate (880 mg, 4.62 mmol, 2.00 equiv) in IPA (80 mL) was heated to reflux for 3 d as monitored by LCMS. After the first day, in the morning, LCMS indicated a ratio of OTBS-protected product:product=1.5:1. Thus, more PTSA monohydrate (220 mg, 1.16 mmol, 0.50 equiv) was added and refluxing was continued. The reaction was checked by LCMS in the afternoon, which indicated a ratio of OTBS-protected product:product=1:1.2. Thus, more PTSA monohydrate (220 mg, 1.16 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=1:6.5. Thus, more PTSA monohydrate (220 mg, 1.16 mmol, 0.50 equiv) was added and refluxing was continued. The reaction was checked by LCMS in the afternoon, which indicated a ratio of OTBS-protected product:product=1:9. Thus, more PTSA monohydrate (220 mg, 1.16 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 1-(2-(1-hydroxy-2-methylpropan-2-yloxy)-5-(4-((7R,8aS)-octahydro-5,5-dimethylindolizin-7-ylamino)-5-fluoropyrimidin-2-ylamino)phenyl)-4-methyl-1H-tetrazol-5(4H)-one (compound 86) (870 mg, 70%) as a solid.

後処理

  1. temperaturewas heated
  2. temperatureto reflux for 3 d
  3. temperaturerefluxing
  4. temperaturerefluxing
  5. temperaturerefluxing
  6. temperaturerefluxing
  7. customOn the third day, LCMS
  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

出典と根拠

ORDレコード
ord-675d0f30c3334f3b8f43c2860cc25aa4
出典データセット
uspto-grants-2016_04
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US09321763B2

反応ノート

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