2-[[2-(ethylamino)-6-pyrrol-1-yl-pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]-4,4-dimethyl-pentanamide

Systemtic Name: 2-[[2-(ethylamino)-6-pyrrol-1-yl-pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]-4,4-dimethyl-pentanamide Openeye Name: 2-[[2-(ethylamino)-6-pyrrol-1-yl-pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]-4,4-dimethyl-pentanamide CAS Name: 2-[[2-(ethylamino)-6-(1-pyrrolyl)-4-pyrimidinyl]amino]-N-[(4-isocyanophenyl)methyl]-4,4-dimethylpentanamide IUPAC Name: 2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]-4,4-dimethylpentanamide Traditional Name: 2-[[2-(ethylamino)-6-pyrrol-1-yl-pyrimidin-4-yl]amino]-N-(4-isocyanobenzyl)-4,4-dimethyl-valeramide Formula: C25H31N7O MolecularWeight: 445.55994

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Descriptors Computed from Structure

Canonical SMILES:

CCNC1=NC(=CC(=N1)NC(CC(C)(C)C)C(=O)NCC2=CC=C(C=C2)[N+]#[C-])N3C=CC=C3

Isomeric SMILES

CCNC1=NC(=CC(=N1)NC(CC(C)(C)C)C(=O)NCC2=CC=C(C=C2)[N+]#[C-])N3C=CC=C3

InChI

InChI=1S/C25H31N7O/c1-6-27-24-30-21(15-22(31-24)32-13-7-8-14-32)29-20(16-25(2,3)4)23(33)28-17-18-9-11-19(26-5)12-10-18/h7-15,20H,6,16-17H2,1-4H3,(H,28,33)(H2,27,29,30,31)