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

C36H37N7O — CID 46849926

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

4-[[[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide (PubChem CID 46849926) has the molecular formula C36H37N7O and a molecular weight of 583.74 g/mol. Its IUPAC name is 4-[[[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide.

Molecular Properties

• Compound Name: 4-[[[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide
• PubChem CID: 46849926
• Molecular Formula: C36H37N7O
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.31
• IUPAC Name: 4-[[[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide
• SMILES: CCN(C(=O)c1ccc(CNc2nc(NCc3ccccc3)nc(N3CCc4ccccc4C3)n2)cc1)c1cccc(C)c1
• InChI: InChI=1S/C36H37N7O/c1-3-43(32-15-9-10-26(2)22-32)33(44)30-18-16-28(17-19-30)24-38-35-39-34(37-23-27-11-5-4-6-12-27)40-36(41-35)42-21-20-29-13-7-8-14-31(29)25-42/h4-19,22H,3,20-21,23-25H2,1-2H3,(H2,37,38,39,40,41)
• InChIKey: UXAARJRUKXHTLY-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide (CID 46849926) is 4-[[[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide.

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

The canonical SMILES for 4-[[[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide is CCN(C(=O)c1ccc(CNc2nc(NCc3ccccc3)nc(N3CCc4ccccc4C3)n2)cc1)c1cccc(C)c1.

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

The InChIKey is UXAARJRUKXHTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O/c1-3-43(32-15-9-10-26(2)22-32)33(44)30-18-16-28(17-19-30)24-38-35-39-34(37-23-27-11-5-4-6-12-27)40-36(41-35)42-21-20-29-13-7-8-14-31(29)25-42/h4-19,22H,3,20-21,23-25H2,1-2H3,(H2,37,38,39,40,41).

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

4-[[[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide has a molecular weight of 583.74 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide is sourced from PubChem (CID 46849926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).