bosutinib hydrate

Properties Image MNX_ID MNXM152887 reference chebi:68533 formula C26H31Cl2N5O4 global charge 0 mol weight 548.471 InChIKey BXPOSPOKHGNMEP-UHFFFAOYSA-N InChI InChI=1S/C26H29Cl2N5O3.H2O/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27;/h11-14,16H,4-10H2,1-3H3,(H,30,31);1H2 SMILES COC1=CC(NC2=C3C=C(OC)C(OCCCN4CCN(C)CC4)=CC3=NC=C2C#N)=C(Cl)C=C1Cl.O MNX internals InChI (mnx) InChI=1/C26H29Cl2N5O3.H2O/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27;/h11-14,16H,4-10H2,1-3H3,(H,30,31);1H2 SMILES (mnx) [CH3:1][N:32]1[CH2:6][CH2:8][N:33]([CH2:5][CH2:4][CH2:10][O:36][C:25]2=[C:24]([O:35][CH3:3])[CH:11]=[C:18]3[C:21](=[CH:13]2)[NH:30][CH:16]=[C:17]([C:15]#[N:29])[C:26]3=[N:31][C:22]2=[CH:14][C:23]([O:34][CH3:2])=[C:20]([Cl:28])[CH:12]=[C:19]2[Cl:27])[CH2:9][CH2:7]1.[OH2:37]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0