Sodium ion → 4-(7,7-difluoro-9-isopropyl-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-(3-dimethylamino-propyl)-3-methoxy-benzamide

HRID 104325

Reaction equation

HRID 104325 reaction equation
[CH:59]([OH:60])([CH3:61])[CH3:62].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:19]1)[N:7]([CH:16]([CH3:17])[CH3:18])[CH2:8][C:9]([F:14])([F:15])[C:10](=[O:13])[N:11]2[CH3:12].[Cl:56][CH2:57][Cl:58].[NH2:20][c:21]1[c:22]([O:36][CH3:37])[cH:23][c:24]([C:25](=[O:26])[NH:27][CH2:28][CH2:29][CH2:30][N:31]([CH3:32])[CH3:33])[cH:34][cH:35]1.[Na+:50].[Na+:51].[O-:52][C:53](=[O:54])[O-:55].[OH2:38].[c:39]1([CH3:40])[cH:41][cH:42][c:43]([S:44]([OH:45])(=[O:46])=[O:47])[cH:48][cH:49]1>>[c:2]1([NH:20][c:21]2[c:22]([O:36][CH3:37])[cH:23][c:24]([C:25](=[O:26])[NH:27][CH2:28][CH2:29][CH2:30][N:31]([CH3:32])[CH3:33])[cH:34][cH:35]2)[n:3][cH:4][c:5]2[c:6]([n:19]1)[N:7]([CH:16]([CH3:17])[CH3:18])[CH2:8][C:9]([F:14])([F:15])[C:10](=[O:13])[N:11]2[CH3:12]

Participants

9

Reactant 8

HCID 923Sodium ion2×HCID 962WaterHCID 3776IsopropanolHCID 6101p-Toluenesulfonic acidHCID 6344DichloromethaneHCID 19660Carbonate IonHCID 580150584-amino-N-[3-(dimethylamino)propyl]-3-methoxybenzamideHCID 866359002-Chloro-7,7-difluoro-9-isopropyl-5-methyl-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one

Product 1

HCID 445468914-(7,7-difluoro-9-isopropyl-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-(3-dimethylamino-propyl)-3-methoxy-benzamide

Sources & evidence

ORD record
ord-9af018ee9a234b55b84e5201573fdca1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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