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Sodium Carbonate Monohydrate → HCID 178476554, 화합물

HRID 51591
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HRID 51591 반응식
Cl.I[C:3]1[C:11]2[C:10]([NH2:12])=[N:9][CH:8]=[N:7][C:6]=2[N:5]([C@H:13]2[CH2:18][CH2:17][C@H:16]([N:19]3[CH2:24][CH2:23][N:22]([CH3:25])[CH2:21][CH2:20]3)[CH2:15][CH2:14]2)[CH:4]=1.[O:26]([C:33]1[CH:40]=[CH:39][C:38](B2[O:45][C:44]([CH3:47])(C)C(C)(C)O2)=[CH:37][C:34]=1[CH:35]=[O:36])[C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=1.[OH2:50].C(=O)([O-])[O-:52].[Na+].[Na+]>COCCOC.O.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[C:44]([OH:52])(=[O:45])[CH3:47].[C:27]([OH:26])(=[O:50])[CH3:28].[NH2:12][C:10]1[C:11]2[C:3]([C:38]3[CH:39]=[CH:40][C:33]([O:26][C:27]4[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=4)=[C:34]([CH:37]=3)[CH:35]=[O:36])=[CH:4][N:5]([C@H:13]3[CH2:18][CH2:17][C@H:16]([N:19]4[CH2:24][CH2:23][N:22]([CH3:25])[CH2:21][CH2:20]4)[CH2:15][CH2:14]3)[C:6]=2[N:7]=[CH:8][N:9]=1
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참가 물질

7

반응물 3

HCID 2735133Sodium Carbonate MonohydrateHCID 112442242-Phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehydeHCID 178480949HCID 178480949, 화합물

생성물 1

HCID 178476554HCID 178476554, 화합물수율 102.9%

시약·촉매·용매 3

HCID 178418397HCID 178418397, 화합물
촉매
HCID 962Water용매
HCID 80711,2-Dimethoxyethane용매

반응 조건

온도
85 °C

실험 절차

A mixture of trans-5-iodo-7-[4-(4-methylpiperazino)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine hydrochloride (750 mg, 1.63 mmol), 2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (635 mg, 1.96 mmol), sodium carbonate monohydrate (490 mg, 3.92 mmol) and tetrakis(triphenylphosphine)palladium(0) (115 mg, 0.1 mmol) in ethylene glycol dimethyl ether (40 mL) and water (20 mL) was heated at 85° C. for 18 hours. The mixture was cooled, concentrated under reduced pressure then purified by preparative RP-HPLC then lyophilized to give trans-5-{4-amino-7-[4-(4-methylpiperazino)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-phenoxybenzaldehyde bisacetate (636 mg, 68%). A portion of this compound (75 mg, 0.132 mmol) was dissolved in ethanol (2 mL) and the treated with maleic acid (61 mg, 0.526 mmol) in ethanol (1 mL). The precipitate was collected by filtration and dried under reduced pressure: 1H NMR (DMSO-d6, 400 MHz) δ 10.41(s, 1H), 8.22(s, 1H), 7.88(s, 1H), 7.72(d, 1H), 7.60(s, 1H), 7.47(t, 2H), 7.24(m, 3H), 7.08(d, 1H), 6.62 (bs, 2H), 6.16(s, 6H), 4.61(m, 1H), 2.5-3.4(m, 9H), 2.69(s, 3H), 1.8-2.1 (m, 6H), 1.56 (m, 2H); MS MH+511.4; RP-HPLC (Hypersil HS, 5 μm, 100 A 4.6×250 mm; 5%-100% acetonitrile—0.05 M ammonium acetate over 25 min, 1 ml/min) tr 14.55 min.

후처리

  1. temperatureThe mixture was cooled
  2. concentrationconcentrated under reduced pressure
  3. customthen purified by preparative RP-HPLC

출처 및 근거

ORD 기록
ord-13f9f053a72b4df1b254015f5422fb99
출처 데이터셋
uspto-grants-2004_03
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US06713474B2

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