Methanol → 4-(9'-cyclohexyl-5'-methyl-6'-oxo-5',6',8',9'-tetrahydrospiro[cyclopropane-1,7'-pyrimido[5,4-b][1,4]diazepine]-2'-ylamino)-3-methoxy-N-(1-methyl-4-piperidyl)benzamide

HRID 2153359Notes

Reaction equation

HRID 2153359 reaction equation
[CH3:54][OH:55].[CH3:56][CH:57]([CH3:58])[CH2:59][CH:60]([OH:61])[CH3:62].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:13]([n:14]1)[N:12]([CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]1)[CH2:11][C:8]1([C:7](=[O:21])[N:6]2[CH3:22])[CH2:9][CH2:10]1.[NH2:23][c:24]1[c:25]([O:40][CH3:41])[cH:26][c:27]([C:28](=[O:29])[NH:30][CH:31]2[CH2:32][CH2:33][N:34]([CH3:37])[CH2:35][CH2:36]2)[cH:38][cH:39]1.[OH2:42].[c:43]1([CH3:44])[cH:45][cH:46][c:47]([S:48]([OH:49])(=[O:50])=[O:51])[cH:52][cH:53]1>>[c:2]1([NH:23][c:24]2[c:25]([O:40][CH3:41])[cH:26][c:27]([C:28](=[O:29])[NH:30][CH:31]3[CH2:32][CH2:33][N:34]([CH3:37])[CH2:35][CH2:36]3)[cH:38][cH:39]2)[n:3][cH:4][c:5]2[c:13]([n:14]1)[N:12]([CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]1)[CH2:11][C:8]1([C:7](=[O:21])[N:6]2[CH3:22])[CH2:9][CH2:10]1

Participants

7

Reactant 6

HCID 887MethanolHCID 962WaterHCID 6101p-Toluenesulfonic acidHCID 79104-Methyl-2-PentanolHCID 115290634-Amino-3-methoxy-n-(1-methylpiperidin-4-yl)benzamideHCID 579698842'-chloro-9'-cyclohexyl-5'-methyl-8',9'-dihydrospiro[cyclopropane-1,7'-pyrimido[5,4-b][1,4]diazepin]-6'(5'H)-one

Product 1

HCID 579699704-(9'-cyclohexyl-5'-methyl-6'-oxo-5',6',8',9'-tetrahydrospiro[cyclopropane-1,7'-pyrimido[5,4-b][1,4]diazepine]-2'-ylamino)-3-methoxy-N-(1-methyl-4-piperidyl)benzamide

Sources & evidence

ORD record
ord-7e2724f743d941ddac0cbad7ba5121dc
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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