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Dimethylacetamide → diethyl 2-(4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)pyrido[3,4-d]pyrimidin-6-ylamino)-2-oxoethylphosphonate

HRID 511791
ノート
印刷プレビュー

反応式

HRID 511791 の反応式
C1N=CN(C(N2C=NC=C2)=O)C=1.[CH2:13]([O:15][P:16]([CH2:21][C:22]([OH:24])=O)([O:18][CH2:19][CH3:20])=[O:17])[CH3:14].[F:25][C:26]1[CH:27]=[C:28]([CH:51]=[CH:52][CH:53]=1)[CH2:29][N:30]1[C:38]2[C:33](=[CH:34][C:35]([NH:39][C:40]3[C:41]4[CH:49]=[C:48]([NH2:50])[N:47]=[CH:46][C:42]=4[N:43]=[CH:44][N:45]=3)=[CH:36][CH:37]=2)[CH:32]=[N:31]1.CC(N(C)C)=O>C1COCC1.O.C(Cl)Cl.ClCCl.CO>[F:25][C:26]1[CH:27]=[C:28]([CH:51]=[CH:52][CH:53]=1)[CH2:29][N:30]1[C:38]2[C:33](=[CH:34][C:35]([NH:39][C:40]3[C:41]4[CH:49]=[C:48]([NH:50][C:22](=[O:24])[CH2:21][P:16](=[O:17])([O:15][CH2:13][CH3:14])[O:18][CH2:19][CH3:20])[N:47]=[CH:46][C:42]=4[N:43]=[CH:44][N:45]=3)=[CH:36][CH:37]=2)[CH:32]=[N:31]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

9

反応物 4

HCID 31374DimethylacetamideHCID 36704(Diethoxyphosphinyl)acetic acid2 回HCID 682631,1'-Carbonyldiimidazole2 回HCID 86668930N4-(1-(3-fluorobenzyl)-1H-indazol-5-yl)pyrido[3,4-d]pyrimidine-4,6-diamine

生成物 1

HCID 88851657diethyl 2-(4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)pyrido[3,4-d]pyrimidin-6-ylamino)-2-oxoethylphosphonate
収率 87.2%

試薬・触媒・溶媒 4

HCID 962Water溶媒HCID 6344Dichloromethane溶媒HCID 8028Tetrahydrofuran溶媒3 回HCID 21226129Dichloromethane methanol溶媒

反応条件

温度
40 °C

実験手順

To a stirred mixture of CDI (1.41 g, 8.73 mmol) and dry THF (6 mL), at room temperature and under a nitrogen atmosphere, was added a solution of 2-(diethoxyphosphoryl)acetic acid (1.56 g, 7.94 mmol) in THF (4 mL). After addition the reaction mixture was stirred further at 40° C. (bath) for 15 min (whence evolution of gases ceased). A solution of compound 220 (1.53 g, 3.97 mmol) in a mixed solvents of dry THF (4 mL) and DMA (5 mL) was added and stirred further at 40° C. The reaction was monitored by TLC (dichloromethane-MeOH=15:1). After stirred overnight (16 h), it was found only ca. 70% reaction occurred. Thus, another batch of reagent was prepared from CDI [0.42 g, 2.62 mmol; DCM (3 ml)] and 2-(diethoxyphosphoryl)acetic acid [0.47 g, 2.38 mmol); DCM (2 mL)] and added to the reaction. It was stirred further for 4 h at 40° C. The reaction mixture was poured into water (200 mL) and stirred with petroleum ether (400 mL) at room temperature for 20 min. Petroleum ether layer was decanted. It was repeated once more with petroleum ether (200 mL). The sticky solid was collected by suction filtration; washed with water (5×30 mL). It was dissolved in acetone (50 mL) and stirred with water (100 mL) and petroleum ether (200 mL) at room temperature for 68 h. The solid was collected, washed with acetone/water=1:10 (5×30 mL) and dried to give diethyl 2-(4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)pyrido[3,4-d]pyrimidin-6-ylamino)-2-oxoethylphosphonate (229) (1.95 g, 87%); mp 111-114° C.; 1H NMR δ [(CD)2SO]: 10.81 (s, 1H), 10.36 (s, 1H), 8.98 (s, 1H), 8.88 (s, 1H), 8.52 (s, 1 H), 8.16 (d, J=0.7 Hz, 1H), 8.13 (d, J=1.3 Hz, 1H), 7.73 (d, J=9.0 Hz, 1H), 7.68 (dd, J=9.0, 1.8 Hz, 1H), 7.42-7.32 (m, 1H), 7.15-7.00 (m, 3H), 5.70 (s, 2 H), 4.17-4.03 (m, 4H), 3.32 (d, partially obscured by water peak, 2H), 1.26 (t, J=7.0 Hz, 6H). Anal. Calcd for C27H27FN7O4P.1.6H2O: C, 54.75; H, 5.14; N, 16.55%. Found C, 54.60; H, 5.21; N, 16.60%.

後処理

  1. additionAfter addition the reaction mixture
  2. stirringstirred further at 40° C
  3. stirringAfter stirred overnight (16 h), it
  4. customca. 70% reaction
  5. stirringIt was stirred further for 4 h at 40° C
  6. customPetroleum ether layer was decanted
  7. filtrationThe sticky solid was collected by suction filtration
  8. washwashed with water (5×30 mL)
  9. dissolutionIt was dissolved in acetone (50 mL)
  10. stirringstirred with water (100 mL) and petroleum ether (200 mL) at room temperature for 68 h
  11. customThe solid was collected
  12. washwashed with acetone/water=1:10 (5×30 mL)
  13. customdried

出典と根拠

ORDレコード
ord-6b8861f04f9f43ee8feedf4b375e4e52
出典データセット
uspto-grants-2015_08
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US09101632B2

反応ノート

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