N-(4-fluorophenyl)-7-(4-methylpiperazin-4-ium-1-yl)-2-prop-2-enylsulfanyl-pyrimido[4,5-d]pyrimidin-4-amine

Systemtic Name: N-(4-fluorophenyl)-7-(4-methylpiperazin-4-ium-1-yl)-2-prop-2-enylsulfanyl-pyrimido[4,5-d]pyrimidin-4-amine Openeye Name: 2-allylsulfanyl-N-(4-fluorophenyl)-7-(4-methylpiperazin-4-ium-1-yl)pyrimido[4,5-d]pyrimidin-4-amine CAS Name: N-(4-fluorophenyl)-7-(4-methyl-1-piperazin-4-iumyl)-2-(prop-2-enylthio)-4-pyrimido[4,5-d]pyrimidinamine IUPAC Name: N-(4-fluorophenyl)-7-(4-methylpiperazin-4-ium-1-yl)-2-prop-2-enylsulfanylpyrimido[4,5-d]pyrimidin-4-amine Traditional Name: [2-(allylthio)-7-(4-methylpiperazin-4-ium-1-yl)pyrimido[4,5-d]pyrimidin-4-yl]-(4-fluorophenyl)amine Formula: C20H23FN7S+ MolecularWeight: 412.506923

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC=C3C(=N2)N=C(N=C3NC4=CC=C(C=C4)F)SCC=C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC=C3C(=N2)N=C(N=C3NC4=CC=C(C=C4)F)SCC=C

InChI

InChI=1S/C20H22FN7S/c1-3-12-29-20-25-17(23-15-6-4-14(21)5-7-15)16-13-22-19(24-18(16)26-20)28-10-8-27(2)9-11-28/h3-7,13H,1,8-12H2,2H3,(H,22,23,24,25,26)/p+1