2-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(prop-2-ynylamino)-6-pyrrol-1-yl-pyrimidin-4-yl]amino]ethanamide

Systemtic Name: 2-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(prop-2-ynylamino)-6-pyrrol-1-yl-pyrimidin-4-yl]amino]ethanamide Openeye Name: 2-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(prop-2-ynylamino)-6-pyrrol-1-yl-pyrimidin-4-yl]amino]acetamide CAS Name: 2-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(prop-2-ynylamino)-6-(1-pyrrolyl)-4-pyrimidinyl]amino]acetamide IUPAC Name: 2-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(prop-2-ynylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]acetamide Traditional Name: 2-cyclohexyl-N-(4-isocyanobenzyl)-2-[[2-(propargylamino)-6-pyrrol-1-yl-pyrimidin-4-yl]amino]acetamide Formula: C27H29N7O MolecularWeight: 467.56546

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Descriptors Computed from Structure

Canonical SMILES:

C#CCNC1=NC(=CC(=N1)NC(C2CCCCC2)C(=O)NCC3=CC=C(C=C3)[N+]#[C-])N4C=CC=C4

Isomeric SMILES

C#CCNC1=NC(=CC(=N1)NC(C2CCCCC2)C(=O)NCC3=CC=C(C=C3)[N+]#[C-])N4C=CC=C4

InChI

InChI=1S/C27H29N7O/c1-3-15-29-27-32-23(18-24(33-27)34-16-7-8-17-34)31-25(21-9-5-4-6-10-21)26(35)30-19-20-11-13-22(28-2)14-12-20/h1,7-8,11-14,16-18,21,25H,4-6,9-10,15,19H2,(H,30,35)(H2,29,31,32,33)