Bicarbonate Ion → 2-[2-(9-Acetyl-6,7,8,9-tetrahydro-5-oxa-9-aza-benzocyclohepten-2-ylamino)-5-chloro-pyrimidin-4-ylamino]-N-methyl-benzamide

HRID 2128121Notes

Reaction equation

HRID 2128121 reaction equation
[C:35]12([CH2:36][S:37]([OH:38])(=[O:39])=[O:40])[C:41]([CH3:42])([CH3:43])[CH:44]([CH2:45][CH2:46]1)[CH2:47][C:48]2=[O:49].[C:50](=[O:51])([OH:52])[O-:53].[CH:62]([OH:63])([CH3:64])[CH3:65].[Cl:16][c:17]1[n:18][cH:19][c:20]([Cl:34])[c:21]([NH:23][c:24]2[c:25]([C:26](=[O:27])[NH:28][CH3:29])[cH:30][cH:31][cH:32][cH:33]2)[n:22]1.[Cl:55][c:56]1[n:57][cH:58][cH:59][cH:60][n:61]1.[NH2:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:15]1)[N:7]([C:12]([CH3:13])=[O:14])[CH2:8][CH2:9][CH2:10][O:11]2.[Na+:54].[OH2:66]>>[NH:1]([c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:15]1)[N:7]([C:12]([CH3:13])=[O:14])[CH2:8][CH2:9][CH2:10][O:11]2)[c:17]1[n:18][cH:19][c:20]([Cl:34])[c:21]([NH:23][c:24]2[c:25]([C:26](=[O:27])[NH:28][CH3:29])[cH:30][cH:31][cH:32][cH:33]2)[n:22]1

Participants

9

Reactant 8

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 3776IsopropanolHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 744042-ChloropyrimidineHCID 579741322-(2,5-Dichloropyrimidin-4-ylamino)-N-methylbenzamideHCID 672643681-(2-amino-7,8-dihydro-6H-5-oxa-9-aza-benzocyclohepten-9-yl)-ethanone

Product 1

HCID 668296632-[2-(9-Acetyl-6,7,8,9-tetrahydro-5-oxa-9-aza-benzocyclohepten-2-ylamino)-5-chloro-pyrimidin-4-ylamino]-N-methyl-benzamide

Sources & evidence

ORD record
ord-6bb64e546ec542559144ef70be07f099
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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