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Water → Biphenyl-4-yl-[3-(4-pyrimidin-2-yl-piperazin-1-yl)-azetidin-1-yl]-methanone

HRID 100513
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HRID 100513 반응식
[CH:41]([N:42]([CH2:43][CH3:44])[CH:45]([CH3:46])[CH3:47])([CH3:48])[CH3:49].[NH:1]1[CH2:2][CH:3]([N:5]2[CH2:6][CH2:7][N:8]([c:11]3[n:12][cH:13][cH:14][cH:15][n:16]3)[CH2:9][CH2:10]2)[CH2:4]1.[O:65]=[CH:66][N:67]([CH3:68])[CH3:69].[OH2:70].[P-:17]([F:18])([F:19])([F:20])([F:21])([F:22])[F:23].[c:50]1(-[c:59]2[cH:60][cH:61][cH:62][cH:63][cH:64]2)[cH:51][cH:52][c:53]([C:56](=[O:57])[OH:58])[cH:54][cH:55]1.[n:24]1([O:25][C:26]([N:27]([CH3:28])[CH3:29])=[N+:30]([CH3:31])[CH3:32])[c:33]2[n:34][cH:35][cH:36][cH:37][c:38]2[n:39][n:40]1>>[N:1]1([C:56]([c:53]2[cH:52][cH:51][c:50](-[c:59]3[cH:60][cH:61][cH:62][cH:63][cH:64]3)[cH:55][cH:54]2)=[O:57])[CH2:2][CH:3]([N:5]2[CH2:6][CH2:7][N:8]([c:11]3[n:12][cH:13][cH:14][cH:15][n:16]3)[CH2:9][CH2:10]2)[CH2:4]1
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8

반응물 7

HCID 962WaterHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 66724(1,1'-Biphenyl)-4-carboxylic acidHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 53440861
2-(4-(Azetidin-3-yl)piperazin-1-yl)pyrimidine

생성물 1

HCID 59626170Biphenyl-4-yl-[3-(4-pyrimidin-2-yl-piperazin-1-yl)-azetidin-1-yl]-methanone

출처 및 근거

ORD 기록
ord-15db6457231f46318f4c8eba33e60f1d
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI
10.1039/C8SC04228D

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