Bicarbonate Ion → 8-{5-Chloro-4-[2-(pyrrolidine-1-sulfonyl)-phenylamino]-pyrimidin-2-ylamino}-1,3,4,5-tetrahydro-benzo[b]azepin-2-one

HRID 949803Notes

Reaction equation

HRID 949803 reaction equation
[C:37]12([CH2:38][S:39]([OH:40])(=[O:41])=[O:42])[C:43]([CH3:44])([CH3:45])[CH:46]([CH2:47][CH2:48]1)[CH2:49][C:50]2=[O:51].[C:52](=[O:53])([OH:54])[O-:55].[CH:57]([OH:58])([CH3:59])[CH3:60].[Cl:14][c:15]1[n:16][cH:17][c:18]([Cl:36])[c:19]([NH:21][c:22]2[c:23]([S:28](=[O:29])(=[O:30])[N:31]3[CH2:32][CH2:33][CH2:34][CH2:35]3)[cH:24][cH:25][cH:26][cH:27]2)[n:20]1.[NH2:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:13]1)[NH:7][C:8](=[O:12])[CH2:9][CH2:10][CH2:11]2.[Na+:56].[OH2:61]>>[NH:1]([c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:13]1)[NH:7][C:8](=[O:12])[CH2:9][CH2:10][CH2:11]2)[c:15]1[n:16][cH:17][c:18]([Cl:36])[c:19]([NH:21][c:22]2[c:23]([S:28](=[O:29])(=[O:30])[N:31]3[CH2:32][CH2:33][CH2:34][CH2:35]3)[cH:24][cH:25][cH:26][cH:27]2)[n:20]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 46151688-Amino-1,3,4,5-tetrahydro-2H-1-benzazepin-2-oneHCID 86633907HCID 86633907, compound

Product 1

HCID 668304598-{5-Chloro-4-[2-(pyrrolidine-1-sulfonyl)-phenylamino]-pyrimidin-2-ylamino}-1,3,4,5-tetrahydro-benzo[b]azepin-2-one

Sources & evidence

ORD record
ord-c9610d8f9c2a4e148f7930a3b7fc00f2
Source dataset
Validation data from https://doi.org/10.1039/C8SC04228D

Reaction notes

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