[2-(4-aminophenyl)-5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-3-ethoxy-phenyl] propane-1-sulfonate

Systemtic Name: [2-(4-aminophenyl)-5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-3-ethoxy-phenyl] propane-1-sulfonate Openeye Name: [2-(4-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-phenyl] propane-1-sulfonate CAS Name: 1-propanesulfonic acid IUPAC Name: [2-(4-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl] propane-1-sulfonate Traditional Name: propane-1-sulfonic acid [2-(4-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-phenyl] ester Formula: C22H27N5O4S MolecularWeight: 457.54588

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Descriptors Computed from Structure

Canonical SMILES:

CCCS(=O)(=O)OC1=CC(=CC(=C1C2=CC=C(C=C2)N)OCC)CC3=CN=C(N=C3N)N

Isomeric SMILES

CCCS(=O)(=O)OC1=CC(=CC(=C1C2=CC=C(C=C2)N)OCC)CC3=CN=C(N=C3N)N

InChI

InChI=1S/C22H27N5O4S/c1-3-9-32(28,29)31-19-12-14(10-16-13-26-22(25)27-21(16)24)11-18(30-4-2)20(19)15-5-7-17(23)8-6-15/h5-8,11-13H,3-4,9-10,23H2,1-2H3,(H4,24,25,26,27)