3-methyl-N-[2-[1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-1-ium-4-yl]pyrazol-3-yl]butanamide

Systemtic Name: 3-methyl-N-[2-[1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-1-ium-4-yl]pyrazol-3-yl]butanamide Openeye Name: 3-methyl-N-[2-[1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-1-ium-4-yl]pyrazol-3-yl]butanamide CAS Name: 3-methyl-N-[2-[1-[[4-[2-(5-pyrimidinyl)ethynyl]phenyl]methyl]-4-piperidin-1-iumyl]-3-pyrazolyl]butanamide IUPAC Name: 3-methyl-N-[2-[1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-1-ium-4-yl]pyrazol-3-yl]butanamide Traditional Name: 3-methyl-N-[2-[1-[4-[2-(5-pyrimidyl)ethynyl]benzyl]piperidin-1-ium-4-yl]pyrazol-3-yl]butyramide Formula: C26H31N6O+ MolecularWeight: 443.56394

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=NN1C2CC[NH+](CC2)CC3=CC=C(C=C3)C#CC4=CN=CN=C4

Isomeric SMILES

CC(C)CC(=O)NC1=CC=NN1C2CC[NH+](CC2)CC3=CC=C(C=C3)C#CC4=CN=CN=C4

InChI

InChI=1S/C26H30N6O/c1-20(2)15-26(33)30-25-9-12-29-32(25)24-10-13-31(14-11-24)18-22-6-3-21(4-7-22)5-8-23-16-27-19-28-17-23/h3-4,6-7,9,12,16-17,19-20,24H,10-11,13-15,18H2,1-2H3,(H,30,33)/p+1