tert-butyl 3-[5-azanyl-4-(3-azanyl-4-cyano-phenoxy)-6-[(phenylmethyl)amino]pyrimidin-2-yl]oxybenzoate

Systemtic Name: tert-butyl 3-[5-azanyl-4-(3-azanyl-4-cyano-phenoxy)-6-[(phenylmethyl)amino]pyrimidin-2-yl]oxybenzoate Openeye Name: tert-butyl 3-[5-amino-4-(3-amino-4-cyano-phenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate CAS Name: 3-[[5-amino-4-(3-amino-4-cyanophenoxy)-6-[(phenylmethyl)amino]-2-pyrimidinyl]oxy]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate Traditional Name: 3-[5-amino-4-(3-amino-4-cyano-phenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoic acid tert-butyl ester Formula: C29H28N6O4 MolecularWeight: 524.57042

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=CC(=CC=C1)OC2=NC(=C(C(=N2)OC3=CC(=C(C=C3)C#N)N)N)NCC4=CC=CC=C4

Isomeric SMILES

CC(C)(C)OC(=O)C1=CC(=CC=C1)OC2=NC(=C(C(=N2)OC3=CC(=C(C=C3)C#N)N)N)NCC4=CC=CC=C4

InChI

InChI=1S/C29H28N6O4/c1-29(2,3)39-27(36)19-10-7-11-21(14-19)38-28-34-25(33-17-18-8-5-4-6-9-18)24(32)26(35-28)37-22-13-12-20(16-30)23(31)15-22/h4-15H,17,31-32H2,1-3H3,(H,33,34,35)