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

Systemtic Name: 2-[[2-[(3-cyanophenyl)methylamino]-6-pyrrol-1-yl-pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]propanamide Openeye Name: 2-[[2-[(3-cyanophenyl)methylamino]-6-pyrrol-1-yl-pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]propanamide CAS Name: 2-[[2-[(3-cyanophenyl)methylamino]-6-(1-pyrrolyl)-4-pyrimidinyl]amino]-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]propanamide IUPAC Name: 2-[[2-[(3-cyanophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]propanamide Traditional Name: 2-[[2-[(3-cyanobenzyl)amino]-6-pyrrol-1-yl-pyrimidin-4-yl]amino]-3-cyclohexyl-N-(4-isocyanobenzyl)propionamide Formula: C33H34N8O MolecularWeight: 558.67606

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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=CC(=C5)C#N

Isomeric SMILES

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

InChI

InChI=1S/C33H34N8O/c1-35-28-14-12-25(13-15-28)22-36-32(42)29(19-24-8-3-2-4-9-24)38-30-20-31(41-16-5-6-17-41)40-33(39-30)37-23-27-11-7-10-26(18-27)21-34/h5-7,10-18,20,24,29H,2-4,8-9,19,22-23H2,(H,36,42)(H2,37,38,39,40)