N-(2-aminophenyl)-4-[[[4-[2-(3-chlorophenyl)ethylamino]-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide

C28H29ClN8O — CID 20786062

About N-(2-aminophenyl)-4-[[[4-[2-(3-chlorophenyl)ethylamino]-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[4-[2-(3-chlorophenyl)ethylamino]-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide (PubChem CID 20786062) has the molecular formula C28H29ClN8O and a molecular weight of 529.05 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-[2-(3-chlorophenyl)ethylamino]-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[4-[2-(3-chlorophenyl)ethylamino]-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
• PubChem CID: 20786062
• Molecular Formula: C28H29ClN8O
• Molecular Weight: 529.05 g/mol
• Exact Mass: 528.22
• IUPAC Name: N-(2-aminophenyl)-4-[[[4-[2-(3-chlorophenyl)ethylamino]-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(CNc2nc(NCCc3cccc(Cl)c3)nc(NC3CC3)n2)cc1
• InChI: InChI=1S/C28H29ClN8O/c29-21-5-3-4-18(16-21)14-15-31-26-35-27(37-28(36-26)33-22-12-13-22)32-17-19-8-10-20(11-9-19)25(38)34-24-7-2-1-6-23(24)30/h1-11,16,22H,12-15,17,30H2,(H,34,38)(H3,31,32,33,35,36,37)
• InChIKey: RRSTUJXGLJJLAM-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 129.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.05
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[4-[2-(3-chlorophenyl)ethylamino]-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[4-[2-(3-chlorophenyl)ethylamino]-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide (CID 20786062) is N-(2-aminophenyl)-4-[[[4-[2-(3-chlorophenyl)ethylamino]-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-[2-(3-chlorophenyl)ethylamino]-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[[4-[2-(3-chlorophenyl)ethylamino]-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2nc(NCCc3cccc(Cl)c3)nc(NC3CC3)n2)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[[[4-[2-(3-chlorophenyl)ethylamino]-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?

The InChIKey is RRSTUJXGLJJLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN8O/c29-21-5-3-4-18(16-21)14-15-31-26-35-27(37-28(36-26)33-22-12-13-22)32-17-19-8-10-20(11-9-19)25(38)34-24-7-2-1-6-23(24)30/h1-11,16,22H,12-15,17,30H2,(H,34,38)(H3,31,32,33,35,36,37).

What are the key properties of N-(2-aminophenyl)-4-[[[4-[2-(3-chlorophenyl)ethylamino]-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?

N-(2-aminophenyl)-4-[[[4-[2-(3-chlorophenyl)ethylamino]-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide has a molecular weight of 529.05 g/mol, XLogP of 5.20, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[4-[2-(3-chlorophenyl)ethylamino]-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 20786062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).