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

C36H45N9O — CID 46850431

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

4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide (PubChem CID 46850431) has the molecular formula C36H45N9O and a molecular weight of 619.82 g/mol. Its IUPAC name is 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide.

Molecular Properties

• Compound Name: 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide
• PubChem CID: 46850431
• Molecular Formula: C36H45N9O
• Molecular Weight: 619.82 g/mol
• Exact Mass: 619.37
• IUPAC Name: 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide
• SMILES: CCN(C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(N3CCc4ccccc4C3)n2)cc1)c1cccc(C)c1
• InChI: InChI=1S/C36H45N9O/c1-4-45(32-11-7-8-27(2)24-32)33(46)30-14-12-28(13-15-30)25-38-35-39-34(37-17-19-43-22-20-42(3)21-23-43)40-36(41-35)44-18-16-29-9-5-6-10-31(29)26-44/h5-15,24H,4,16-23,25-26H2,1-3H3,(H2,37,38,39,40,41)
• InChIKey: GYJBRTKAEHLDQW-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 92.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.82
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide (CID 46850431) is 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide.

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

The canonical SMILES for 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide is CCN(C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(N3CCc4ccccc4C3)n2)cc1)c1cccc(C)c1.

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

The InChIKey is GYJBRTKAEHLDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N9O/c1-4-45(32-11-7-8-27(2)24-32)33(46)30-14-12-28(13-15-30)25-38-35-39-34(37-17-19-43-22-20-42(3)21-23-43)40-36(41-35)44-18-16-29-9-5-6-10-31(29)26-44/h5-15,24H,4,16-23,25-26H2,1-3H3,(H2,37,38,39,40,41).

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

4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide has a molecular weight of 619.82 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide is sourced from PubChem (CID 46850431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).