Citric Acid → cis-4-(4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenoxy)benzamide

HRID 106766Notes

Reaction equation

HRID 106766 reaction equation
[NH2:1][c:2]1[c:3]2[c:4]([n:5][cH:6][n:7]1)[n:8]([CH:26]1[CH2:27][CH2:28][CH:29]([N:32]3[CH2:33][CH2:34][N:35]([CH3:38])[CH2:36][CH2:37]3)[CH2:30][CH2:31]1)[n:9][c:10]2-[c:11]1[cH:12][cH:13][c:14]([O:15][c:16]2[cH:17][cH:18][c:19]([C:20]#[N:21])[cH:22][cH:23]2)[cH:24][cH:25]1.[Na+:40].[O:56]1[CH2:57][CH2:58][O:59][CH2:60][CH2:61]1.[OH-:39].[OH2:62].[OH:41][OH:42].[OH:43][C:44]([CH2:45][C:46]([C:47](=[O:48])[OH:49])([CH2:50][C:51](=[O:52])[OH:53])[OH:54])=[O:55]>>[NH2:1][c:2]1[c:3]2[c:4]([n:5][cH:6][n:7]1)[n:8]([CH:26]1[CH2:27][CH2:28][CH:29]([N:32]3[CH2:33][CH2:34][N:35]([CH3:38])[CH2:36][CH2:37]3)[CH2:30][CH2:31]1)[n:9][c:10]2-[c:11]1[cH:12][cH:13][c:14]([O:15][c:16]2[cH:17][cH:18][c:19]([C:20]([NH2:21])=[O:43])[cH:22][cH:23]2)[cH:24][cH:25]1

Participants

8

Reactant 7

HCID 311Citric AcidHCID 784Hydrogen PeroxideHCID 923Sodium ionHCID 961HydroxideHCID 962WaterHCID 312751,4-DioxaneHCID 20817052HCID 20817052, compound

Product 1

HCID 20817050cis-4-(4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenoxy)benzamide

Sources & evidence

ORD record
ord-40e8da82fc004f3896e08ae3c7f2a523
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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