Sodium ion → cis-N1-Phenyl-4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxybenzamide

HRID 667127Notes

Reaction equation

HRID 667127 reaction equation
[CH3:51][O:52][CH2:53][CH2:54][O:55][CH3:56].[I:1][c:2]1[n:3][n:4]([CH:12]2[CH2:13][CH2:14][CH:15]([N:18]3[CH2:19][CH2:20][N:21]([CH3:24])[CH2:22][CH2:23]3)[CH2:16][CH2:17]2)[c:5]2[n:6][cH:7][n:8][c:9]([NH2:11])[c:10]12.[NH:25]([c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1)[C:32](=[O:33])[c:34]1[c:35]([O:43][CH3:44])[cH:36][c:37]([B:40]([OH:41])[OH:42])[cH:38][cH:39]1.[Na+:45].[Na+:46].[O-:47][C:48](=[O:49])[O-:50].[OH2:57]>>[c:2]1(-[c:37]2[cH:36][c:35]([O:43][CH3:44])[c:34]([C:32]([NH:25][c:26]3[cH:27][cH:28][cH:29][cH:30][cH:31]3)=[O:33])[cH:39][cH:38]2)[n:3][n:4]([CH:12]2[CH2:13][CH2:14][CH:15]([N:18]3[CH2:19][CH2:20][N:21]([CH3:24])[CH2:22][CH2:23]3)[CH2:16][CH2:17]2)[c:5]2[n:6][cH:7][n:8][c:9]([NH2:11])[c:10]12

Participants

7

Reactant 6

HCID 923Sodium ion2×HCID 962WaterHCID 80711,2-DimethoxyethaneHCID 19660Carbonate IonHCID 208170473-iodo-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amineHCID 223469054-(Anilinocarbonyl)-3-methoxyphenylboronic acid

Product 1

HCID 69572439cis-N1-Phenyl-4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxybenzamide

Sources & evidence

ORD record
ord-d1f5cc632ce7466ba1d6b6e1d3489a2c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

Loading…