Sodium ion → 4-[7,7-difluoro-5-methyl-6-oxo-9-(2-phenoxy-ethyl)-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 170469Notes

Reaction equation

HRID 170469 reaction equation
[CH:66]([OH:67])([CH3:68])[CH3:69].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:25]1)[N:7]([CH2:16][CH2:17][O:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[CH2:8][C:9]([F:14])([F:15])[C:10](=[O:13])[N:11]2[CH3:12].[Cl:63][CH2:64][Cl:65].[NH2:26][c:27]1[c:28]([O:43][CH3:44])[cH:29][c:30]([C:31](=[O:32])[NH:33][CH:34]2[CH2:35][CH2:36][N:37]([CH3:40])[CH2:38][CH2:39]2)[cH:41][cH:42]1.[Na+:57].[Na+:58].[O-:59][C:60](=[O:61])[O-:62].[OH2:45].[c:46]1([CH3:47])[cH:48][cH:49][c:50]([S:51]([OH:52])(=[O:53])=[O:54])[cH:55][cH:56]1>>[c:2]1([NH:26][c:27]2[c:28]([O:43][CH3:44])[cH:29][c:30]([C:31](=[O:32])[NH:33][CH:34]3[CH2:35][CH2:36][N:37]([CH3:40])[CH2:38][CH2:39]3)[cH:41][cH:42]2)[n:3][cH:4][c:5]2[c:6]([n:25]1)[N:7]([CH2:16][CH2:17][O:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[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 866375282-Chloro-7,7-difluoro-5-methyl-9-(2-phenoxy-ethyl)-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one

Product 1

HCID 445470484-[7,7-difluoro-5-methyl-6-oxo-9-(2-phenoxy-ethyl)-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-89453135678e495aaa873982c740580d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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