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Hydrochloric Acid → HCID 178422911、化合物

HRID 1042274
ノート
印刷プレビュー

反応式

HRID 1042274 の反応式
COC1C=CC(C[N:8]2[CH:16]=[N:15][C:14]3[C:9]2=[N:10][CH:11]=[N:12][C:13]=3[C:17]2[C:18]([NH:23][C:24]3[C:33]([CH3:34])=[CH:32][CH:31]=[C:30]4[C:25]=3[CH:26]=[CH:27][N:28]=[C:29]4[NH:35][C:36]3[CH:43]=[CH:42][C:39]([C:40]#[N:41])=[CH:38][CH:37]=3)=[N:19][CH:20]=[CH:21][CH:22]=2)=CC=1.Cl.CO>C(O)(C(F)(F)F)=O.CC#N.CCOCC.C(Cl)Cl>[N:12]1[C:13]([C:17]2[C:18]([NH:23][C:24]3[C:33]([CH3:34])=[CH:32][CH:31]=[C:30]4[C:25]=3[CH:26]=[CH:27][N:28]=[C:29]4[NH:35][C:36]3[CH:37]=[CH:38][C:39]([C:40]#[N:41])=[CH:42][CH:43]=3)=[N:19][CH:20]=[CH:21][CH:22]=2)=[C:14]2[C:9]([NH:8][CH:16]=[N:15]2)=[N:10][CH:11]=1
参加物実験手順後処理出典と根拠反応ノート

参加物

8

反応物 3

HCID 313Hydrochloric AcidHCID 887MethanolHCID 687244614-(5-(3-(9-(4-methoxybenzyl)-9H-purin-6-yl)pyridin-2-ylamino)-6-methylisoquinolin-1-ylamino)benzonitrile

生成物 1

HCID 178422911HCID 178422911、化合物収率 43.3%

試薬・触媒・溶媒 4

HCID 3283Diethyl Ether溶媒
HCID 6342
Acetonitrile
溶媒
HCID 6344Dichloromethane溶媒
HCID 6422Trifluoroacetic acid溶媒

実験手順

A solution of 4-(5-(3-(9-(4-methoxybenzyl)-9H-purin-6-yl)pyridin-2-ylamino)-6-methylisoquinolin-1-ylamino)benzonitrile (0.37 g, 0.63 mmol) in TFA (3 mL) was stirred in a 65° C. oil bath for 4.5 h. The reaction mixture was concentrated to give a dark orange residue. The residue was dissolved in MeCN (4 mL) and added dropwise to 1 N HCl in Et2O (100 mL). The resulting precipitate was collected by suction filtration. The bright yellow solid was dissolved in MeOH (50 mL) and 2M NH3 in MeOH (50 mL) and adsorbed onto a pad of silica gel. The crude product was chromatographed through a Redi-Sep® pre-packed silica gel column (12 g), eluting with a gradient of 1% to 10% 1 M NH3.MeOH in CH2Cl2 (over 30 min), to provide 4-(5-(3-(9H-purin-6-yl)pyridin-2-ylamino)-6-methylisoquinolin-1-ylamino)benzonitrile (0.128 g, 43% yield). The orange solid was suspended in MeOH (5 mL), Et2O (100 mL), and hexane (100 mL), and stirred at reflux for 2 h. The solid was collected by suction filtration, washed with hexane and dried in vacuo at 80° C. overnight to give 4-(5-(3-(9H-purin-6-yl)pyridin-2-ylamino)-6-methylisoquinolin-1-ylamino)benzonitrile as an amorphous orange solid. 1H NMR (400 MHz, DMSO-d6) □ ppm 2.38 (s, 3H), 6.91 (dd, J=7.78, 4.77 Hz, 1H), 7.28 (d, J=5.52 Hz, 1H), 7.66 (d, J=8.53 Hz, 1H), 7.75 (d, J=8.53 Hz, 2H), 8.01 (d, J=5.52 Hz, 1H), 8.03-8.07 (m, 1H), 8.13 (d, J=8.53 Hz, 2H), 8.42 (d, J=9.03 Hz, 1H), 8.74 (s, 1H), 9.06 (s, 1H), 9.66 (s, 1H), 9.71-9.85 (m, 1H), 11.87 (s, 1H), 13.84 (s, 1H).

後処理

  1. concentrationThe reaction mixture was concentrated
  2. customto give a dark orange residue
  3. filtrationThe resulting precipitate was collected by suction filtration
  4. dissolutionThe bright yellow solid was dissolved in MeOH (50 mL)
  5. customThe crude product was chromatographed through a Redi-Sep® pre-packed silica gel column (12 g)
  6. washeluting with a gradient of 1% to 10% 1 M NH3

出典と根拠

ORDレコード
ord-82d49d1f55014b1e9c5d3817861a1097
出典データセット
uspto-grants-2013_10
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08557830B2

反応ノート

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