N-[(4-isocyanophenyl)methyl]-2-[[2-(prop-2-enylamino)-6-pyrrol-1-yl-pyrimidin-4-yl]amino]hexanamide

Systemtic Name: N-[(4-isocyanophenyl)methyl]-2-[[2-(prop-2-enylamino)-6-pyrrol-1-yl-pyrimidin-4-yl]amino]hexanamide Openeye Name: 2-[[2-(allylamino)-6-pyrrol-1-yl-pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]hexanamide CAS Name: N-[(4-isocyanophenyl)methyl]-2-[[2-(prop-2-enylamino)-6-(1-pyrrolyl)-4-pyrimidinyl]amino]hexanamide IUPAC Name: N-[(4-isocyanophenyl)methyl]-2-[[2-(prop-2-enylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]hexanamide Traditional Name: 2-[[2-(allylamino)-6-pyrrol-1-yl-pyrimidin-4-yl]amino]-N-(4-isocyanobenzyl)hexanamide Formula: C25H29N7O MolecularWeight: 443.54406

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NCC1=CC=C(C=C1)[N+]#[C-])NC2=NC(=NC(=C2)N3C=CC=C3)NCC=C

Isomeric SMILES

CCCCC(C(=O)NCC1=CC=C(C=C1)[N+]#[C-])NC2=NC(=NC(=C2)N3C=CC=C3)NCC=C

InChI

InChI=1S/C25H29N7O/c1-4-6-9-21(24(33)28-18-19-10-12-20(26-3)13-11-19)29-22-17-23(32-15-7-8-16-32)31-25(30-22)27-14-5-2/h5,7-8,10-13,15-17,21H,2,4,6,9,14,18H2,1H3,(H,28,33)(H2,27,29,30,31)