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

Systemtic Name: [2-(3-azanyl-5-fluoranyl-phenyl)-5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-3-ethoxy-phenyl] cyclobutanesulfonate Openeye Name: [2-(3-amino-5-fluoro-phenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-phenyl] cyclobutanesulfonate CAS Name: cyclobutanesulfonic acid [2-(3-amino-5-fluorophenyl)-5-[(2,4-diamino-5-pyrimidinyl)methyl]-3-ethoxyphenyl] ester IUPAC Name: [2-(3-amino-5-fluorophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl] cyclobutanesulfonate Traditional Name: cyclobutanesulfonic acid [2-(3-amino-5-fluoro-phenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-phenyl] ester Formula: C23H26FN5O4S MolecularWeight: 487.547043

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)OS(=O)(=O)C3CCC3)C4=CC(=CC(=C4)F)N

Isomeric SMILES

CCOC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)OS(=O)(=O)C3CCC3)C4=CC(=CC(=C4)F)N

InChI

InChI=1S/C23H26FN5O4S/c1-2-32-19-7-13(6-15-12-28-23(27)29-22(15)26)8-20(33-34(30,31)18-4-3-5-18)21(19)14-9-16(24)11-17(25)10-14/h7-12,18H,2-6,25H2,1H3,(H4,26,27,28,29)