Ammonium → 4-(9-cyclopentyl-5-ethyl-7,7-difluoro-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl-amino)-3-methoxy-benzamide

HRID 101927

Reaction equation

HRID 101927 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].[CH3:69][CH2:70][O:71][C:72](=[O:73])[CH3:74].[CH3:76][N:77]([CH3:78])[CH:79]=[O:80].[CH:1]1([N:6]2[c:7]3[c:8]([cH:18][n:19][c:20]([NH:22][c:23]4[c:24]([O:32][CH3:33])[cH:25][c:26]([C:27](=[O:28])[OH:29])[cH:30][cH:31]4)[n:21]3)[N:9]([CH2:16][CH3:17])[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].[OH2:75].[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:18][n:19][c:20]([NH:22][c:23]4[c:24]([O:32][CH3:33])[cH:25][c:26]([C:27](=[O:28])[NH2:42])[cH:30][cH:31]4)[n:21]3)[N:9]([CH2:16][CH3:17])[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 580151614-(9-cyclopentyl-5-ethyl-7,7-difluoro-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-benzoic acidHCID 178484291HCID 178484291, compound

Product 1

HCID 580149814-(9-cyclopentyl-5-ethyl-7,7-difluoro-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl-amino)-3-methoxy-benzamide

Sources & evidence

ORD record
ord-b8e3e51ebc07400aad7c91247e14b3f6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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