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

HRID 2325064Notes

Reaction equation

HRID 2325064 reaction equation
[CH3:55][CH:56]([CH3:57])[CH2:58][CH:59]([OH:60])[CH3:61].[CH3:62][OH:63].[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]1)[CH2:11][C:8]1([C:7](=[O:20])[N:6]2[CH3:21])[CH2:9][CH2:10]1.[NH2:22][c:23]1[cH:24][c:25]([F:42])[c:26]([C:27](=[O:28])[NH:29][CH:30]2[CH2:31][CH2:32][N:33]([CH2:36][CH3:37])[CH2:34][CH2:35]2)[cH:38][c:39]1[O:40][CH3:41].[OH2:43].[OH2:64].[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[cH:24][c:25]([F:42])[c:26]([C:27](=[O:28])[NH:29][CH:30]3[CH2:31][CH2:32][N:33]([CH2:36][CH3:37])[CH2:34][CH2:35]3)[cH:38][c:39]2[O:40][CH3:41])[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]1)[CH2:11][C:8]1([C:7](=[O:20])[N:6]2[CH3:21])[CH2:9][CH2:10]1

Participants

7

Reactant 6

HCID 887MethanolHCID 962Water2×HCID 6101p-Toluenesulfonic acidHCID 79104-Methyl-2-PentanolHCID 579699392-chloro-9-cyclopentyl-8,9-dihydro-5-methylspiro[5H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropan]-6(7H)-oneHCID 686817954-amino-N-(1-ethyl-4-piperidyl)-2-fluoro-5-methoxy-benzamide

Product 1

HCID 686833834-(9'-cyclopentyl-5'-methyl-6'-oxo-5',6',8',9'-tetrahydrospiro[cyclopropane-1,7'-pyrimido[5,4-b][1,4]diazepine]-2'-ylamino)-N-(1-ethyl-4-piperidyl)-2-fluoro-5-methoxy-benzamide

Sources & evidence

ORD record
ord-db4d190706b4473a841cd1479ec723d7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

Loading…