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)-3-methoxy-N-(1-methyl-piperidin-4-yl)-benzamide

HRID 1132913

Reaction equation

HRID 1132913 reaction equation
[CH:60]([OH:61])([CH3:62])[CH3:63].[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:57][CH2:58][Cl:59].[NH2:20][c:21]1[c:22]([O:37][CH3:38])[cH:23][c:24]([C:25](=[O:26])[NH:27][CH:28]2[CH2:29][CH2:30][N:31]([CH3:34])[CH2:32][CH2:33]2)[cH:35][cH:36]1.[Na+:51].[Na+:52].[O-:53][C:54](=[O:55])[O-:56].[OH2:39].[c:40]1([CH3:41])[cH:42][cH:43][c:44]([S:45]([OH:46])(=[O:47])=[O:48])[cH:49][cH:50]1>>[c:2]1([NH:20][c:21]2[c:22]([O:37][CH3:38])[cH:23][c:24]([C:25](=[O:26])[NH:27][CH:28]3[CH2:29][CH2:30][N:31]([CH3:34])[CH2:32][CH2:33]3)[cH:35][cH:36]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 115290634-Amino-3-methoxy-n-(1-methylpiperidin-4-yl)benzamideHCID 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 445468884-(7,7-difluoro-9-isopropyl-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-N-(1-methyl-piperidin-4-yl)-benzamide

Sources & evidence

ORD record
ord-b93f68258b8e4613af6f65ea20dfe05e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Linked notes

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