N-(4-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methyl-pyrimidin-4-yl]-1,4-diazepane-1-carboxamide

Systemtic Name: N-(4-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methyl-pyrimidin-4-yl]-1,4-diazepane-1-carboxamide Openeye Name: N-(4-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methyl-pyrimidin-4-yl]-1,4-diazepane-1-carboxamide CAS Name: N-(4-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methyl-4-pyrimidinyl]-1,4-diazepane-1-carboxamide IUPAC Name: N-(4-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide Traditional Name: N-(4-cyanophenyl)-4-[6-ethyl-5-(3-fluorobenzyl)-2-methyl-pyrimidin-4-yl]-1,4-diazepane-1-carboxamide Formula: C27H29FN6O MolecularWeight: 472.557163

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=NC(=N1)C)N2CCCN(CC2)C(=O)NC3=CC=C(C=C3)C#N)CC4=CC(=CC=C4)F

Isomeric SMILES

CCC1=C(C(=NC(=N1)C)N2CCCN(CC2)C(=O)NC3=CC=C(C=C3)C#N)CC4=CC(=CC=C4)F

InChI

InChI=1S/C27H29FN6O/c1-3-25-24(17-21-6-4-7-22(28)16-21)26(31-19(2)30-25)33-12-5-13-34(15-14-33)27(35)32-23-10-8-20(18-29)9-11-23/h4,6-11,16H,3,5,12-15,17H2,1-2H3,(H,32,35)