Acetone → 1-[4-(4-Methanesulfonyl-phenylamino)-6-phenyl-pyrimidin-2-yl]-piperidin-4-ol

반응식

[CH3:1][S:2][c:3]1[cH:4][cH:5][c:6]([NH:9][c:10]2[n:11][c:12]([N:22]3[CH2:23][CH2:24][CH:25]([OH:28])[CH2:26][CH2:27]3)[n:13][c:14](-[c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[cH:15]2)[cH:7][cH:8]1.[CH3:30][C:31](=[O:32])[CH3:33].[OH2:29]>>[CH3:1][S:2]([c:3]1[cH:4][cH:5][c:6]([NH:9][c:10]2[n:11][c:12]([N:22]3[CH2:23][CH2:24][CH:25]([OH:28])[CH2:26][CH2:27]3)[n:13][c:14](-[c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[cH:15]2)[cH:7][cH:8]1)(=[O:29])=[O:32]

참가 물질

반응물 3

HCID 180Acetone

HCID 962Water

HCID 586261371-[4-(4-Methylsulfanyl-phenylamino)-6-phenyl-pyrimidin-2-yl]-piperidin-4-ol

생성물 1

HCID 116690381-[4-(4-Methanesulfonyl-phenylamino)-6-phenyl-pyrimidin-2-yl]-piperidin-4-ol

출처 및 근거

ORD 기록: ord-c99045d2fff9471ca93ef501800c8295
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D

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