[4-[2-azanyl-4-(4-fluoranyl-3-pyrimidin-5-yl-phenyl)-5-oxidanylidene-1-propyl-imidazol-4-yl]phenyl] methanesulfonate; ethanoic acid

Systemtic Name: [4-[2-azanyl-4-(4-fluoranyl-3-pyrimidin-5-yl-phenyl)-5-oxidanylidene-1-propyl-imidazol-4-yl]phenyl] methanesulfonate; ethanoic acid Openeye Name: acetic acid; [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-yl-phenyl)-5-oxo-1-propyl-imidazol-4-yl]phenyl] methanesulfonate CAS Name: acetic acid; methanesulfonic acid [4-[2-amino-4-[4-fluoro-3-(5-pyrimidinyl)phenyl]-5-oxo-1-propyl-4-imidazolyl]phenyl] ester IUPAC Name: acetic acid; [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxo-1-propylimidazol-4-yl]phenyl] methanesulfonate Traditional Name: acetic acid; methanesulfonic acid [4-[2-amino-4-[4-fluoro-3-(5-pyrimidyl)phenyl]-5-keto-1-propyl-2-imidazolin-4-yl]phenyl] ester Formula: C48H48F2N10O10S2 MolecularWeight: 1027.082526

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=O)C(N=C1N)(C2=CC=C(C=C2)OS(=O)(=O)C)C3=CC(=C(C=C3)F)C4=CN=CN=C4.CCCN1C(=O)C(N=C1N)(C2=CC=C(C=C2)OS(=O)(=O)C)C3=CC(=C(C=C3)F)C4=CN=CN=C4.CC(=O)O

Isomeric SMILES

CCCN1C(=O)C(N=C1N)(C2=CC=C(C=C2)OS(=O)(=O)C)C3=CC(=C(C=C3)F)C4=CN=CN=C4.CCCN1C(=O)C(N=C1N)(C2=CC=C(C=C2)OS(=O)(=O)C)C3=CC(=C(C=C3)F)C4=CN=CN=C4.CC(=O)O

InChI

InChI=1S/2C23H22FN5O4S.C2H4O2/c2*1-3-10-29-21(30)23(28-22(29)25,16-4-7-18(8-5-16)33-34(2,31)32)17-6-9-20(24)19(11-17)15-12-26-14-27-13-15;1-2(3)4/h2*4-9,11-14H,3,10H2,1-2H3,(H2,25,28);1H3,(H,3,4)