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

HRID 2334080Notes

Reaction equation

HRID 2334080 reaction equation
[CH3:42][N:43]([C:44]([N:45]([CH3:46])[CH3:47])=[N+:48]1[c:49]2[c:50]([n:51][cH:52][cH:53][cH:54]2)[N+:55]([O-:56])=[N:57]1)[CH3:58].[CH3:70][CH2:71][O:72][C:73](=[O:74])[CH3:75].[CH3:77][N:78]([CH3:79])[CH:80]=[O:81].[CH:1]1([N:6]2[c:7]3[c:8]([cH:19][n:20][c:21]([NH:23][c:24]4[c:25]([O:33][CH3:34])[cH:26][c:27]([C:28](=[O:29])[OH:30])[cH:31][cH:32]4)[n:22]3)[N:9]([CH2:16][CH2:17][CH3:18])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[CH:59]([N:60]([CH:61]([CH3:62])[CH3:63])[CH2:64][CH3:65])([CH3:66])[CH3:67].[Cl-:68].[NH4+:69].[OH2:76].[P-:35]([F:36])([F:37])([F:38])([F:39])([F:40])[F:41]>>[CH:1]1([N:6]2[c:7]3[c:8]([cH:19][n:20][c:21]([NH:23][c:24]4[c:25]([O:33][CH3:34])[cH:26][c:27]([C:28](=[O:29])[NH2:43])[cH:31][cH:32]4)[n:22]3)[N:9]([CH2:16][CH2:17][CH3:18])[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 580150924-(9-cyclopentyl-5-propyl-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 580149724-(9-cyclopentyl-7,7-difluoro-6-oxo-5-propyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-benzamide

Sources & evidence

ORD record
ord-4409b35c350148828dfbdd3023ac098b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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