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

Systemtic Name: 3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(2-oxidanylidenepropylamino)-6-pyrrol-1-yl-pyrimidin-4-yl]amino]propanamide Openeye Name: 2-[[2-(acetonylamino)-6-pyrrol-1-yl-pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]propanamide CAS Name: 3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(2-oxopropylamino)-6-(1-pyrrolyl)-4-pyrimidinyl]amino]propanamide IUPAC Name: 3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(2-oxopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide Traditional Name: 2-[[2-(acetonylamino)-6-pyrrol-1-yl-pyrimidin-4-yl]amino]-3-cyclohexyl-N-(4-isocyanobenzyl)propionamide Formula: C28H33N7O2 MolecularWeight: 499.60732

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CNC1=NC(=CC(=N1)NC(CC2CCCCC2)C(=O)NCC3=CC=C(C=C3)[N+]#[C-])N4C=CC=C4

Isomeric SMILES

CC(=O)CNC1=NC(=CC(=N1)NC(CC2CCCCC2)C(=O)NCC3=CC=C(C=C3)[N+]#[C-])N4C=CC=C4

InChI

InChI=1S/C28H33N7O2/c1-20(36)18-31-28-33-25(17-26(34-28)35-14-6-7-15-35)32-24(16-21-8-4-3-5-9-21)27(37)30-19-22-10-12-23(29-2)13-11-22/h6-7,10-15,17,21,24H,3-5,8-9,16,18-19H2,1H3,(H,30,37)(H2,31,32,33,34)