3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-[(1-oxidanylpyridin-1-ium-4-yl)methylamino]-6-pyrrol-1-yl-pyrimidin-4-yl]amino]propanamide

Systemtic Name: 3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-[(1-oxidanylpyridin-1-ium-4-yl)methylamino]-6-pyrrol-1-yl-pyrimidin-4-yl]amino]propanamide Openeye Name: 3-cyclohexyl-2-[[2-[(1-hydroxypyridin-1-ium-4-yl)methylamino]-6-pyrrol-1-yl-pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide CAS Name: 3-cyclohexyl-2-[[2-[(1-hydroxy-4-pyridin-1-iumyl)methylamino]-6-(1-pyrrolyl)-4-pyrimidinyl]amino]-N-[(4-isocyanophenyl)methyl]propanamide IUPAC Name: 3-cyclohexyl-2-[[2-[(1-hydroxypyridin-1-ium-4-yl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide Traditional Name: 3-cyclohexyl-2-[[2-[(1-hydroxypyridin-1-ium-4-yl)methylamino]-6-pyrrol-1-yl-pyrimidin-4-yl]amino]-N-(4-isocyanobenzyl)propionamide Formula: C31H35N8O2+ MolecularWeight: 551.662

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Descriptors Computed from Structure

Canonical SMILES:

[C-]#[N+]C1=CC=C(C=C1)CNC(=O)C(CC2CCCCC2)NC3=NC(=NC(=C3)N4C=CC=C4)NCC5=CC=[N+](C=C5)O

Isomeric SMILES

[C-]#[N+]C1=CC=C(C=C1)CNC(=O)C(CC2CCCCC2)NC3=NC(=NC(=C3)N4C=CC=C4)NCC5=CC=[N+](C=C5)O

InChI

InChI=1S/C31H34N8O2/c1-32-26-11-9-24(10-12-26)21-33-30(40)27(19-23-7-3-2-4-8-23)35-28-20-29(38-15-5-6-16-38)37-31(36-28)34-22-25-13-17-39(41)18-14-25/h5-6,9-18,20,23,27H,2-4,7-8,19,21-22H2,(H3-,33,34,35,36,37,40,41)/p+1