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Sodium t-butoxide → n-(2,5-Di-1-cyclohexen-1-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(2-pyridinyl)-4-quinolinamine

HRID 1431362
ノート
印刷プレビュー

反応式

HRID 1431362 の反応式
[C:1]1([C:7]2[C:12]([NH2:13])=[CH:11][C:10]([C:14]3[CH2:19][CH2:18][CH2:17][CH2:16][CH:15]=3)=[CH:9][N:8]=2)[CH2:6][CH2:5][CH2:4][CH2:3][CH:2]=1.Br[C:21]1[C:30]2[C:25](=[CH:26][C:27]([F:32])=[CH:28][C:29]=2[F:31])[N:24]=[C:23]([C:33]2[CH:38]=[CH:37][CH:36]=[CH:35][N:34]=2)[C:22]=1[CH3:39].C1(P(C2CCCCC2)C2(C(C)C)CC(C(C)C)=CC(C(C)C)=C2C2C=CC=CC=2)CCCCC1.CC(C)([O-])C.[Na+]>C1(C)C=CC=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd]>[C:1]1([C:7]2[C:12]([NH:13][C:21]3[C:30]4[C:25](=[CH:26][C:27]([F:32])=[CH:28][C:29]=4[F:31])[N:24]=[C:23]([C:33]4[CH:38]=[CH:37][CH:36]=[CH:35][N:34]=4)[C:22]=3[CH3:39])=[CH:11][C:10]([C:14]3[CH2:19][CH2:18][CH2:17][CH2:16][CH:15]=3)=[CH:9][N:8]=2)[CH2:6][CH2:5][CH2:4][CH2:3][CH:2]=1
参加物反応条件実験手順後処理出典と根拠反応ノート

参加物

7

反応物 4

HCID 23676156Sodium t-butoxideHCID 59631251HCID 59631251、化合物HCID 59631437HCID 59631437、化合物HCID 672859322-Dicyclohexylphosphino-2,4,6-triisopropylbiphenyl

生成物 1

HCID 50906992n-(2,5-Di-1-cyclohexen-1-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(2-pyridinyl)-4-quinolinamine

試薬・触媒・溶媒 2

HCID 9811564
Bis(dibenzylideneacetone)palladium
触媒
HCID 1140Toluene溶媒

反応条件

温度
100 °C

実験手順

A stirred mixture of mostly 2,5-dicyclohexenylpyridin-3-amine (0.047 g, 0.19 mmol), 4-bromo-5,7-difluoro-3-methyl-2-(pyridin-2-yl)quinoline (0.085 g, 0.26 mmol), 2-dicyclohexylphosphino-2,4,6,-triisopropylbiphenyl (0.019 g, 0.039 mmol), tris(dibenzylideneacetone)dipalladium (0) (0.018 g, 0.019 mmol), and sodium tert-butoxide (0.056 g, 0.58 mmol) in dry toluene (2.0 mL) was purged three times with argon and placed under vacuum three times, then the mixture was heated to 100° C. After 2.5 h, the reaction was cooled to rt. After extracting twice with EtOAc, the organics were combined and dried over anhydrous magnesium sulfate. After filtration and concentration the residue was purified on silica gel (0-10% of 89:9:1 DCM:MeOH:ammonium hydroxide solution in DCM) to afford an impure light yellow film. The light yellow film was further purified with HPLC 10-90% of 0.1% TFA acetonitrile solution in 0.1% TFA water solution. The desired fractions (Prep. HPLC Retention time was −14.1 min) were concentrated then diluted with EtOAc. After washing twice with satd aq. sodium bicarbonate solution and once with brine, the solvent was removed under reduced pressure to yield a light yellow solid as N-(2,5-di-1-cyclohexen-1-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(2-pyridinyl)-4-quinolinamine. 1H NMR (500 MHz, CDCl3) δ ppm 8.74 (1H, ddd, J=4.9, 1.7, 1.0 Hz), 8.23 (1H, d, J=2.0 Hz), 7.91 (1H, m), 7.85 (1H, m), 7.62 (1H, ddd, J=9.7, 2.4, 1.1 Hz), 7.38 (1H, ddd, J=7.4, 4.8, 1.2 Hz), 7.33 (1H, d, J=11.5 Hz), 7.00 (1H, ddd, J=13.6, 8.6, 2.6 Hz), 6.86 (1H, d, J=2.0 Hz), 6.18 (1H, m), 6.14 (1H, m), 2.48 (2H, br. s.), 2.33 (2H, br. s.), 2.29 (2H, m), 2.22 (2H, m), 2.14 (3H, s), 1.88 (2H, m), 1.79 (4H, m), 1.67 (2H, m). Mass Spectrum ESI (pos.) m/e: 509.2 (M+H)+.

後処理

  1. customwas purged three times with argon
  2. temperaturethe reaction was cooled to rt
  3. extractionAfter extracting twice with EtOAc
  4. dry with materialdried over anhydrous magnesium sulfate
  5. filtrationAfter filtration and concentration the residue
  6. customwas purified on silica gel (0-10% of 89:9:1 DCM:MeOH:ammonium hydroxide solution in DCM)
  7. customto afford an impure light yellow film
  8. customThe light yellow film was further purified with HPLC 10-90% of 0.1% TFA acetonitrile solution in 0.1% TFA water solution
  9. concentrationThe desired fractions (Prep. HPLC Retention time was −14.1 min) were concentrated
  10. additionthen diluted with EtOAc
  11. washAfter washing twice with satd aq. sodium bicarbonate solution and once with brine
  12. customthe solvent was removed under reduced pressure

出典と根拠

ORDレコード
ord-96946175d62b4ec3a4a77ecb62a685ba
出典データセット
uspto-grants-2015_01
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08940724B2

反応ノート

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