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

C29H29FN6O — CID 70218786

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

N-ethyl-4-[[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(3-methylphenyl)benzamide (PubChem CID 70218786) has the molecular formula C29H29FN6O and a molecular weight of 496.59 g/mol. Its IUPAC name is N-ethyl-4-[[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(3-methylphenyl)benzamide.

Molecular Properties

• Compound Name: N-ethyl-4-[[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(3-methylphenyl)benzamide
• PubChem CID: 70218786
• Molecular Formula: C29H29FN6O
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.24
• IUPAC Name: N-ethyl-4-[[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(3-methylphenyl)benzamide
• SMILES: CCN(C(=O)c1ccc(CNc2ncnc(N3CCc4cc(F)ccc4C3)n2)cc1)c1cccc(C)c1
• InChI: InChI=1S/C29H29FN6O/c1-3-36(26-6-4-5-20(2)15-26)27(37)22-9-7-21(8-10-22)17-31-28-32-19-33-29(34-28)35-14-13-23-16-25(30)12-11-24(23)18-35/h4-12,15-16,19H,3,13-14,17-18H2,1-2H3,(H,31,32,33,34)
• InChIKey: YJKZMNRVNNOJMV-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-ethyl-4-[[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(3-methylphenyl)benzamide (CID 70218786) is N-ethyl-4-[[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(3-methylphenyl)benzamide.

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

The canonical SMILES for N-ethyl-4-[[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(3-methylphenyl)benzamide is CCN(C(=O)c1ccc(CNc2ncnc(N3CCc4cc(F)ccc4C3)n2)cc1)c1cccc(C)c1.

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

The InChIKey is YJKZMNRVNNOJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O/c1-3-36(26-6-4-5-20(2)15-26)27(37)22-9-7-21(8-10-22)17-31-28-32-19-33-29(34-28)35-14-13-23-16-25(30)12-11-24(23)18-35/h4-12,15-16,19H,3,13-14,17-18H2,1-2H3,(H,31,32,33,34).

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

N-ethyl-4-[[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(3-methylphenyl)benzamide has a molecular weight of 496.59 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(3-methylphenyl)benzamide is sourced from PubChem (CID 70218786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).