Carbonate Ion → 4-(9'-cyclohexyl-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)-2,5-difluoro-benzamide

HRID 2327995Notes

Reaction equation

HRID 2327995 reaction equation
[C:43](=[O:44])([O-:45])[O-:46].[CH:50](=[CH:51][C:52]([CH:53]=[CH:54][c:55]1[cH:56][cH:57][cH:58][cH:59][cH:60]1)=[O:61])[c:62]1[cH:63][cH:64][cH:65][cH:66][cH:67]1.[CH:68](=[CH:69][C:70]([CH:71]=[CH:72][c:73]1[cH:74][cH:75][cH:76][cH:77][cH:78]1)=[O:79])[c:80]1[cH:81][cH:82][cH:83][cH:84][cH:85]1.[CH:86](=[CH:87][C:88]([CH:89]=[CH:90][c:91]1[cH:92][cH:93][cH:94][cH:95][cH:96]1)=[O:97])[c:98]1[cH:99][cH:100][cH:101][cH:102][cH:103]1.[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.[Cs+:47].[Cs+:48].[NH2:23][c:24]1[cH:25][c:26]([F:42])[c:27]([C:28](=[O:29])[NH:30][CH:31]2[CH2:32][CH2:33][N:34]([CH2:37][CH3:38])[CH2:35][CH2:36]2)[cH:39][c:40]1[F:41].[O:104]1[CH2:105][CH2:106][O:107][CH2:108][CH2:109]1.[Pd+2:49]>>[c:2]1([NH:23][c:24]2[cH:25][c:26]([F:42])[c:27]([C:28](=[O:29])[NH:30][CH:31]3[CH2:32][CH2:33][N:34]([CH2:37][CH3:38])[CH2:35][CH2:36]3)[cH:39][c:40]2[F: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][CH2:20]1)[CH2:11][C:8]1([C:7](=[O:21])[N:6]2[CH3:22])[CH2:9][CH2:10]1

Participants

8

Reactant 7

HCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 95417Dibenzylidene acetone3×HCID 104967Cesium cation2×HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 579698842'-chloro-9'-cyclohexyl-5'-methyl-8',9'-dihydrospiro[cyclopropane-1,7'-pyrimido[5,4-b][1,4]diazepin]-6'(5'H)-oneHCID 686848474-amino-N-(1-ethyl-4-piperidyl)-2,5-difluoro-benzamide

Product 1

HCID 686845534-(9'-cyclohexyl-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)-2,5-difluoro-benzamide

Sources & evidence

ORD record
ord-e8a6409164444d478cba741df0bb0117
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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