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

Systemtic Name: [2-(4-aminophenyl)-5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-3-ethoxy-phenyl] butane-2-sulfonate Openeye Name: [2-(4-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-phenyl] butane-2-sulfonate CAS Name: 2-butanesulfonic acid IUPAC Name: [2-(4-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl] butane-2-sulfonate Traditional Name: butane-2-sulfonic acid [2-(4-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-phenyl] ester Formula: C23H29N5O4S MolecularWeight: 471.57246

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H29N5O4S/c1-4-14(3)33(29,30)32-20-12-15(10-17-13-27-23(26)28-22(17)25)11-19(31-5-2)21(20)16-6-8-18(24)9-7-16/h6-9,11-14H,4-5,10,24H2,1-3H3,(H4,25,26,27,28)