Sodium ion → 4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-isopropoxy-N-(1-methyl-piperidin-4-yl)-benzamide

HRID 1558509Notes

Reaction equation

HRID 1558509 reaction equation
[CH:55]([OH:56])([CH3:57])[CH3:58].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:21]1)[N:7]([CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1)[CH2:8][C:9]([F:14])([F:15])[C:10](=[O:13])[N:11]2[CH3:12].[Cl:59][CH2:60][Cl:61].[NH2:22][c:23]1[c:24]([O:39][CH:40]([CH3:41])[CH3:42])[cH:25][c:26]([C:27](=[O:28])[NH:29][CH:30]2[CH2:31][CH2:32][N:33]([CH3:36])[CH2:34][CH2:35]2)[cH:37][cH:38]1.[Na+:62].[Na+:63].[O-:64][C:65](=[O:66])[O-:67].[OH2:43].[c:44]1([CH3:45])[cH:46][cH:47][c:48]([S:49]([OH:50])(=[O:51])=[O:52])[cH:53][cH:54]1>>[c:2]1([NH:22][c:23]2[c:24]([O:39][CH:40]([CH3:41])[CH3:42])[cH:25][c:26]([C:27](=[O:28])[NH:29][CH:30]3[CH2:31][CH2:32][N:33]([CH3:36])[CH2:34][CH2:35]3)[cH:37][cH:38]2)[n:3][cH:4][c:5]2[c:6]([n:21]1)[N:7]([CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]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 579555742-Chloro-9-cyclopentyl-7,7-difluoro-5-methyl-8,9-dihydro-5H-pyrimido[4,5-B][1,4]diazepin-6(7H)-oneHCID 580149994-amino-3-isopropoxy-N-(1-methyl-piperidin-4-yl)-benzamide

Product 1

HCID 580149734-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-isopropoxy-N-(1-methyl-piperidin-4-yl)-benzamide

Sources & evidence

ORD record
ord-d16da5c174224706ad24684fbab51e62
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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