4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide

C28H36N8O — CID 46848769

About 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide

4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide (PubChem CID 46848769) has the molecular formula C28H36N8O and a molecular weight of 500.65 g/mol. Its IUPAC name is 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide
• PubChem CID: 46848769
• Molecular Formula: C28H36N8O
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.30
• IUPAC Name: 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide
• SMILES: CCN(C)C(=O)c1ccc(CNc2nc(N3CCN(C)CC3)nc(N3CCc4ccccc4C3)n2)cc1
• InChI: InChI=1S/C28H36N8O/c1-4-34(3)25(37)23-11-9-21(10-12-23)19-29-26-30-27(35-17-15-33(2)16-18-35)32-28(31-26)36-14-13-22-7-5-6-8-24(22)20-36/h5-12H,4,13-20H2,1-3H3,(H,29,30,31,32)
• InChIKey: VFSVPMSJAJZZHP-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 80.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide (CID 46848769) is 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide.

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

The canonical SMILES for 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide is CCN(C)C(=O)c1ccc(CNc2nc(N3CCN(C)CC3)nc(N3CCc4ccccc4C3)n2)cc1.

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

The InChIKey is VFSVPMSJAJZZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O/c1-4-34(3)25(37)23-11-9-21(10-12-23)19-29-26-30-27(35-17-15-33(2)16-18-35)32-28(31-26)36-14-13-22-7-5-6-8-24(22)20-36/h5-12H,4,13-20H2,1-3H3,(H,29,30,31,32).

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

4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide has a molecular weight of 500.65 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide is sourced from PubChem (CID 46848769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).