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

Systemtic Name: [2-(4-azanyl-3-fluoranyl-phenyl)-5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-3-ethoxy-phenyl] 2-methylpropane-1-sulfonate Openeye Name: [2-(4-amino-3-fluoro-phenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-phenyl] 2-methylpropane-1-sulfonate CAS Name: 2-methyl-1-propanesulfonic acid IUPAC Name: [2-(4-amino-3-fluorophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl] 2-methylpropane-1-sulfonate Traditional Name: 2-methylpropane-1-sulfonic acid [2-(4-amino-3-fluoro-phenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-phenyl] ester Formula: C23H28FN5O4S MolecularWeight: 489.562923

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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)N)F

Isomeric SMILES

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

InChI

InChI=1S/C23H28FN5O4S/c1-4-32-19-8-14(7-16-11-28-23(27)29-22(16)26)9-20(33-34(30,31)12-13(2)3)21(19)15-5-6-18(25)17(24)10-15/h5-6,8-11,13H,4,7,12,25H2,1-3H3,(H4,26,27,28,29)