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

Systemtic Name: [5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-3-ethoxy-2-[4-(2-hydroxyethylamino)phenyl]phenyl] 2-methylpropane-1-sulfonate Openeye Name: [5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-[4-(2-hydroxyethylamino)phenyl]phenyl] 2-methylpropane-1-sulfonate CAS Name: 2-methyl-1-propanesulfonic acid IUPAC Name: [5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-[4-(2-hydroxyethylamino)phenyl]phenyl] 2-methylpropane-1-sulfonate Traditional Name: 2-methylpropane-1-sulfonic acid [5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-[4-(2-hydroxyethylamino)phenyl]phenyl] ester Formula: C25H33N5O5S MolecularWeight: 515.62502

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)OS(=O)(=O)CC(C)C)C3=CC=C(C=C3)NCCO

Isomeric SMILES

CCOC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)OS(=O)(=O)CC(C)C)C3=CC=C(C=C3)NCCO

InChI

InChI=1S/C25H33N5O5S/c1-4-34-21-12-17(11-19-14-29-25(27)30-24(19)26)13-22(35-36(32,33)15-16(2)3)23(21)18-5-7-20(8-6-18)28-9-10-31/h5-8,12-14,16,28,31H,4,9-11,15H2,1-3H3,(H4,26,27,29,30)