Ammonium → 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-ethoxy-benzamide

HRID 1553780Notes

Reaction equation

HRID 1553780 reaction equation
[CH3:41][N:42]([C:43]([N:44]([CH3:45])[CH3:46])=[N+:47]1[c:48]2[c:49]([n:50][cH:51][cH:52][cH:53]2)[N+:54]([O-:55])=[N:56]1)[CH3:57].[CH3:70][CH2:71][O:72][C:73](=[O:74])[CH3:75].[CH3:76][N:77]([CH3:78])[CH:79]=[O:80].[CH:1]1([N:6]2[c:7]3[c:8]([cH:17][n:18][c:19]([NH:21][c:22]4[c:23]([O:31][CH2:32][CH3:33])[cH:24][c:25]([C:26](=[O:27])[OH:28])[cH:29][cH:30]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[CH:58]([N:59]([CH:60]([CH3:61])[CH3:62])[CH2:63][CH3:64])([CH3:65])[CH3:66].[Cl-:67].[NH4+:68].[OH2:69].[P-:34]([F:35])([F:36])([F:37])([F:38])([F:39])[F:40]>>[CH:1]1([N:6]2[c:7]3[c:8]([cH:17][n:18][c:19]([NH:21][c:22]4[c:23]([O:31][CH2:32][CH3:33])[cH:24][c:25]([C:26](=[O:27])[NH2:42])[cH:29][cH:30]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1

Participants

10

Reactant 9

HCID 223AmmoniumHCID 312ChlorideHCID 962WaterHCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 580151044-(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-ethoxy-benzoic acidHCID 178484291HCID 178484291, compound

Product 1

HCID 580149964-(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-ethoxy-benzamide

Sources & evidence

ORD record
ord-832fd85d595b4fb0a7482d159c5a6a93
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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