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

Systemtic Name: 2-[[2-(2-cyanoethylamino)-6-pyrrol-1-yl-pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]propanamide Openeye Name: 2-[[2-(2-cyanoethylamino)-6-pyrrol-1-yl-pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]propanamide CAS Name: 2-[[2-(2-cyanoethylamino)-6-(1-pyrrolyl)-4-pyrimidinyl]amino]-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]propanamide IUPAC Name: 2-[[2-(2-cyanoethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]propanamide Traditional Name: 2-[[2-(2-cyanoethylamino)-6-pyrrol-1-yl-pyrimidin-4-yl]amino]-3-cyclohexyl-N-(4-isocyanobenzyl)propionamide Formula: C28H32N8O MolecularWeight: 496.60668

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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)NCCC#N

Isomeric SMILES

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

InChI

InChI=1S/C28H32N8O/c1-30-23-12-10-22(11-13-23)20-32-27(37)24(18-21-8-3-2-4-9-21)33-25-19-26(36-16-5-6-17-36)35-28(34-25)31-15-7-14-29/h5-6,10-13,16-17,19,21,24H,2-4,7-9,15,18,20H2,(H,32,37)(H2,31,33,34,35)