N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-[(4-methoxyphenyl)methylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide

C30H37N9O4 — CID 23900827

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-[(4-methoxyphenyl)methylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-[(4-methoxyphenyl)methylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 23900827) has the molecular formula C30H37N9O4 and a molecular weight of 587.69 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-[(4-methoxyphenyl)methylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-[(4-methoxyphenyl)methylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 23900827
• Molecular Formula: C30H37N9O4
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.30
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-[(4-methoxyphenyl)methylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: COc1ccc(CNc2nc(NCc3ccncc3)nc(Nc3cccc(C(=O)NCCOCCOCCN)c3)n2)cc1
• InChI: InChI=1S/C30H37N9O4/c1-41-26-7-5-22(6-8-26)20-34-28-37-29(35-21-23-9-12-32-13-10-23)39-30(38-28)36-25-4-2-3-24(19-25)27(40)33-14-16-43-18-17-42-15-11-31/h2-10,12-13,19H,11,14-18,20-21,31H2,1H3,(H,33,40)(H3,34,35,36,37,38,39)
• InChIKey: ZZWROYAGUGRQQX-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 170.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-[(4-methoxyphenyl)methylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-[(4-methoxyphenyl)methylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide (CID 23900827) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-[(4-methoxyphenyl)methylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-[(4-methoxyphenyl)methylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-[(4-methoxyphenyl)methylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide is COc1ccc(CNc2nc(NCc3ccncc3)nc(Nc3cccc(C(=O)NCCOCCOCCN)c3)n2)cc1.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-[(4-methoxyphenyl)methylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide?

The InChIKey is ZZWROYAGUGRQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O4/c1-41-26-7-5-22(6-8-26)20-34-28-37-29(35-21-23-9-12-32-13-10-23)39-30(38-28)36-25-4-2-3-24(19-25)27(40)33-14-16-43-18-17-42-15-11-31/h2-10,12-13,19H,11,14-18,20-21,31H2,1H3,(H,33,40)(H3,34,35,36,37,38,39).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-[(4-methoxyphenyl)methylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-[(4-methoxyphenyl)methylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 587.69 g/mol, XLogP of 2.96, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-[(4-methoxyphenyl)methylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 23900827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).