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

C29H39FN8O3 — CID 23928858

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclohexylamino)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 23928858) has the molecular formula C29H39FN8O3 and a molecular weight of 566.68 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclohexylamino)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclohexylamino)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 23928858
• Molecular Formula: C29H39FN8O3
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.31
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclohexylamino)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: NCCOCCOCCNC(=O)c1cccc(Nc2nc(NCc3cccc(F)c3)nc(NC3CCCCC3)n2)c1
• InChI: InChI=1S/C29H39FN8O3/c30-23-8-4-6-21(18-23)20-33-27-36-28(34-24-9-2-1-3-10-24)38-29(37-27)35-25-11-5-7-22(19-25)26(39)32-13-15-41-17-16-40-14-12-31/h4-8,11,18-19,24H,1-3,9-10,12-17,20,31H2,(H,32,39)(H3,33,34,35,36,37,38)
• InChIKey: PWMXUYOXTXUSTI-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 148.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-(cyclohexylamino)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclohexylamino)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide (CID 23928858) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclohexylamino)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide.

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

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclohexylamino)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide is NCCOCCOCCNC(=O)c1cccc(Nc2nc(NCc3cccc(F)c3)nc(NC3CCCCC3)n2)c1.

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

The InChIKey is PWMXUYOXTXUSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN8O3/c30-23-8-4-6-21(18-23)20-33-27-36-28(34-24-9-2-1-3-10-24)38-29(37-27)35-25-11-5-7-22(19-25)26(39)32-13-15-41-17-16-40-14-12-31/h4-8,11,18-19,24H,1-3,9-10,12-17,20,31H2,(H,32,39)(H3,33,34,35,36,37,38).

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclohexylamino)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 566.68 g/mol, XLogP of 3.83, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclohexylamino)-6-[(3-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 23928858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).