Sodium ion → cis-3-[4-(2,3-dihydrobenzo[b]furan-3-ylamino)phenyl]-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

HRID 165414Notes

Reaction equation

HRID 165414 reaction equation
[C:51](=[O:52])([O-:53])[O-:54].[CH3:57][O:58][CH2:59][CH2:60][O:61][CH3:62].[I:26][c:27]1[n:28][n:29]([CH:37]2[CH2:38][CH2:39][CH:40]([N:43]3[CH2:44][CH2:45][N:46]([CH3:49])[CH2:47][CH2:48]3)[CH2:41][CH2:42]2)[c:30]2[n:31][cH:32][n:33][c:34]([NH2:36])[c:35]12.[Na+:55].[Na+:56].[O:1]1[c:2]2[c:3]([cH:22][cH:23][cH:24][cH:25]2)[CH:4]([NH:6][c:7]2[cH:8][cH:9][c:10]([B:13]3[O:14][C:15]([CH3:16])([CH3:17])[C:18]([CH3:19])([CH3:20])[O:21]3)[cH:11][cH:12]2)[CH2:5]1.[OH2:50].[OH2:63]>>[O:1]1[c:2]2[c:3]([cH:22][cH:23][cH:24][cH:25]2)[CH:4]([NH:6][c:7]2[cH:8][cH:9][c:10](-[c:27]3[n:28][n:29]([CH:37]4[CH2:38][CH2:39][CH:40]([N:43]5[CH2:44][CH2:45][N:46]([CH3:49])[CH2:47][CH2:48]5)[CH2:41][CH2:42]4)[c:30]4[n:31][cH:32][n:33][c:34]([NH2:36])[c:35]34)[cH:11][cH:12]2)[CH2:5]1

Participants

7

Reactant 6

HCID 923Sodium ion2×HCID 962Water2×HCID 80711,2-DimethoxyethaneHCID 19660Carbonate IonHCID 208170473-iodo-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amineHCID 22346766N-(2,3-dihydrobenzo[b]furan-3-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]amine

Product 1

HCID 20817003cis-3-[4-(2,3-dihydrobenzo[b]furan-3-ylamino)phenyl]-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Sources & evidence

ORD record
ord-c86c0dcc533c4106a013668951350844
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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