2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

C33H36N6O2 — CID 174549019

About 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 174549019) has the molecular formula C33H36N6O2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

• Compound Name: 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
• PubChem CID: 174549019
• Molecular Formula: C33H36N6O2
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.29
• IUPAC Name: 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
• SMILES: CCCCc1ccccc1C(=O)Nc1cccc(-c2cn(C)c(=O)c(Nc3cccc(CN(C)CC#N)c3)n2)c1C
• InChI: InChI=1S/C33H36N6O2/c1-5-6-12-25-13-7-8-15-28(25)32(40)37-29-17-10-16-27(23(29)2)30-22-39(4)33(41)31(36-30)35-26-14-9-11-24(20-26)21-38(3)19-18-34/h7-11,13-17,20,22H,5-6,12,19,21H2,1-4H3,(H,35,36)(H,37,40)
• InChIKey: NKDMAIOOVDHRRL-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 103.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?

The IUPAC name of 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 174549019) is 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

What is the SMILES notation for 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?

The canonical SMILES for 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is CCCCc1ccccc1C(=O)Nc1cccc(-c2cn(C)c(=O)c(Nc3cccc(CN(C)CC#N)c3)n2)c1C.

What is the InChIKey of 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?

The InChIKey is NKDMAIOOVDHRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O2/c1-5-6-12-25-13-7-8-15-28(25)32(40)37-29-17-10-16-27(23(29)2)30-22-39(4)33(41)31(36-30)35-26-14-9-11-24(20-26)21-38(3)19-18-34/h7-11,13-17,20,22H,5-6,12,19,21H2,1-4H3,(H,35,36)(H,37,40).

What are the key properties of 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?

2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 548.69 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 174549019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).