Bicarbonate Ion → 3-Chloro-2-{5-chloro-2-[1-(2-methoxy-ethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-7-ylamino]-pyrimidin-4-ylamino}-N-methyl-benzamide

HRID 1551522Notes

Reaction equation

HRID 1551522 reaction equation
[C:38]12([CH2:39][S:40]([OH:41])(=[O:42])=[O:43])[C:44]([CH3:45])([CH3:46])[CH:47]([CH2:48][CH2:49]1)[CH2:50][C:51]2=[O:52].[CH:53]([OH:54])([CH3:55])[CH3:56].[Cl:1][c:2]1[c:3]([NH:12][c:13]2[n:14][c:15]([Cl:20])[n:16][cH:17][c:18]2[Cl:19])[c:4]([C:5](=[O:6])[NH:7][CH3:8])[cH:9][cH:10][cH:11]1.[NH2:21][c:22]1[cH:23][cH:24][c:25]2[c:26]([cH:37]1)[CH2:27][CH2:28][CH2:29][C:30](=[O:36])[N:31]2[CH2:32][CH2:33][O:34][CH3:35].[Na+:62].[O-:58][C:59]([OH:60])=[O:61].[OH2:57]>>[Cl:1][c:2]1[c:3]([NH:12][c:13]2[n:14][c:15]([NH:21][c:22]3[cH:23][cH:24][c:25]4[c:26]([cH:37]3)[CH2:27][CH2:28][CH2:29][C:30](=[O:36])[N:31]4[CH2:32][CH2:33][O:34][CH3:35])[n:16][cH:17][c:18]2[Cl:19])[c:4]([C:5](=[O:6])[NH:7][CH3:8])[cH:9][cH:10][cH:11]1

Participants

8

Reactant 7

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 3776IsopropanolHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 434466107-Amino-1-(2-methoxyethyl)-1,3,4,5-tetrahydrobenzo[b]azepin-2-oneHCID 866338732-(2,5-dichloro-pyrimidin-4-ylamino)-3-chloro-N-methyl-benzamide

Product 1

HCID 668305623-Chloro-2-{5-chloro-2-[1-(2-methoxy-ethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-7-ylamino]-pyrimidin-4-ylamino}-N-methyl-benzamide

Sources & evidence

ORD record
ord-0382ee238f5e4572991eb785c29819e6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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