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1-(2-Hydroxyethyl)piperazine → 1-(5-Tert-butylisoxazol-3-yl)-3-(3-(7-(2-(4-(2-hydroxyethyl)piperazin-1-yl)ethoxy)-6-methoxyquinazolin-4-ylthio)phenyl)urea

HRID 106598
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반응식

HRID 106598 반응식
[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([NH:10][C:11](=[O:12])[NH:13][c:14]2[cH:15][c:16]([S:20][c:21]3[n:22][cH:23][n:24][c:25]4[cH:26][c:27]([O:33][CH2:34][CH2:35][Cl:36])[c:28]([O:31][CH3:32])[cH:29][c:30]34)[cH:17][cH:18][cH:19]2)[n:8][o:9]1.[CH2:56]([N+:57]([CH2:58][CH2:59][CH2:60][CH3:61])([CH2:62][CH2:63][CH2:64][CH3:65])[CH2:66][CH2:67][CH2:68][CH3:69])[CH2:70][CH2:71][CH3:72].[CH:46]([N:47]([CH:48]([CH3:49])[CH3:50])[CH2:51][CH3:52])([CH3:53])[CH3:54].[I-:55].[N:37]1([CH2:43][CH2:44][OH:45])[CH2:38][CH2:39][NH:40][CH2:41][CH2:42]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([NH:10][C:11](=[O:12])[NH:13][c:14]2[cH:15][c:16]([S:20][c:21]3[n:22][cH:23][n:24][c:25]4[cH:26][c:27]([O:33][CH2:34][CH2:35][N:40]5[CH2:39][CH2:38][N:37]([CH2:43][CH2:44][OH:45])[CH2:42][CH2:41]5)[c:28]([O:31][CH3:32])[cH:29][c:30]34)[cH:17][cH:18][cH:19]2)[n:8][o:9]1
참가 물질출처 및 근거반응 노트

참가 물질

6

반응물 5

HCID 76771-(2-Hydroxyethyl)piperazineHCID 16028TetrabutylammoniumHCID 30165Iodide IonHCID 81531DiisopropylethylamineHCID 668760471-(5-tert-Butyl-isoxazol-3-yl)-3-{3-[7-(2-chloro-ethoxy)-6-methoxy-quinazolin-4-ylsulfanyl]-phenyl}-urea

생성물 1

HCID 58267833
1-(5-Tert-butylisoxazol-3-yl)-3-(3-(7-(2-(4-(2-hydroxyethyl)piperazin-1-yl)ethoxy)-6-methoxyquinazolin-4-ylthio)phenyl)urea

출처 및 근거

ORD 기록
ord-15a89eab7a4f40b790aa2abcf08e9ae3
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI
10.1039/C8SC04228D

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