Methanol → 4-[(9-cyclohexyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide

HRID 310447Notes

Reaction equation

HRID 310447 reaction equation
[CH3:56][CH:57]([CH3:58])[CH2:59][CH:60]([OH:61])[CH3:62].[CH3:63][OH:64].[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]([F:43])[cH:26][c:27]([C:28](=[O:29])[NH:30][CH:31]2[CH2:32][CH:33]3[CH2:34][CH2:35][CH2:36][CH:37]([CH2:38]2)[N:39]3[CH3:40])[cH:41][cH:42]1.[OH2:44].[c:45]1([CH3:46])[cH:47][cH:48][c:49]([S:50]([OH:51])(=[O:52])=[O:53])[cH:54][cH:55]1>>[c:2]1([NH:23][c:24]2[c:25]([F:43])[cH:26][c:27]([C:28](=[O:29])[NH:30][CH:31]3[CH2:32][CH:33]4[CH2:34][CH2:35][CH2:36][CH:37]([CH2:38]3)[N:39]4[CH3:40])[cH:41][cH:42]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 579698842'-chloro-9'-cyclohexyl-5'-methyl-8',9'-dihydrospiro[cyclopropane-1,7'-pyrimido[5,4-b][1,4]diazepin]-6'(5'H)-oneHCID 654727214-amino-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide

Product 1

HCID 775383974-[(9-cyclohexyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide

Sources & evidence

ORD record
ord-cf2b6b9ce0124f829d929a31c1ba38cd
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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