tert-butyl N-[[4-[[4-[(3-chlorophenyl)amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate hydrate

Systemtic Name: tert-butyl N-[[4-[[4-[(3-chlorophenyl)amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate hydrate Openeye Name: tert-butyl N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate hydrate CAS Name: N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamic acid tert-butyl ester hydrate IUPAC Name: tert-butyl N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate hydrate Traditional Name: N-[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]benzyl]carbamic acid tert-butyl ester hydrate Formula: C23H26ClN7O3 MolecularWeight: 483.95064

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NCC1=CC=C(C=C1)NC2=C3C(=NN2)N=CN=C3NC4=CC(=CC=C4)Cl.O

Isomeric SMILES

CC(C)(C)OC(=O)NCC1=CC=C(C=C1)NC2=C3C(=NN2)N=CN=C3NC4=CC(=CC=C4)Cl.O

InChI

InChI=1S/C23H24ClN7O2.H2O/c1-23(2,3)33-22(32)25-12-14-7-9-16(10-8-14)28-21-18-19(26-13-27-20(18)30-31-21)29-17-6-4-5-15(24)11-17;/h4-11,13H,12H2,1-3H3,(H,25,32)(H3,26,27,28,29,30,31);1H2