3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide

C23H36N8O2 — CID 11192376

About 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide

3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide (PubChem CID 11192376) has the molecular formula C23H36N8O2 and a molecular weight of 456.60 g/mol. Its IUPAC name is 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide
• PubChem CID: 11192376
• Molecular Formula: C23H36N8O2
• Molecular Weight: 456.60 g/mol
• Exact Mass: 456.30
• IUPAC Name: 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide
• SMILES: CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCN(C)CC3)n2)c1
• InChI: InChI=1S/C23H36N8O2/c1-16-8-9-17(19(32)28-33-7)14-18(16)24-20-25-21(30(6)15-23(2,3)4)27-22(26-20)31-12-10-29(5)11-13-31/h8-9,14H,10-13,15H2,1-7H3,(H,28,32)(H,24,25,26,27)
• InChIKey: NEWYDBNQBPEMGO-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.60
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?

The IUPAC name of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide (CID 11192376) is 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide.

What is the SMILES notation for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?

The canonical SMILES for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide is CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCN(C)CC3)n2)c1.

What is the InChIKey of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?

The InChIKey is NEWYDBNQBPEMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N8O2/c1-16-8-9-17(19(32)28-33-7)14-18(16)24-20-25-21(30(6)15-23(2,3)4)27-22(26-20)31-12-10-29(5)11-13-31/h8-9,14H,10-13,15H2,1-7H3,(H,28,32)(H,24,25,26,27).

What are the key properties of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?

3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide has a molecular weight of 456.60 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide is sourced from PubChem (CID 11192376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).