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

C31H43FN8O3 — CID 23928795

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylmethylamino)-6-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 23928795) has the molecular formula C31H43FN8O3 and a molecular weight of 594.74 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylmethylamino)-6-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylmethylamino)-6-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• PubChem CID: 23928795
• Molecular Formula: C31H43FN8O3
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.34
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylmethylamino)-6-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• SMILES: NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccccc3F)nc(NCC3CCCCC3)n2)cc1
• InChI: InChI=1S/C31H43FN8O3/c32-27-9-5-4-8-25(27)22-36-30-38-29(35-21-24-6-2-1-3-7-24)39-31(40-30)37-26-12-10-23(11-13-26)20-28(41)34-15-17-43-19-18-42-16-14-33/h4-5,8-13,24H,1-3,6-7,14-22,33H2,(H,34,41)(H3,35,36,37,38,39,40)
• InChIKey: BAWDIDVTRPFOHI-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 148.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	4.01
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]-2-[4-[[4-(cyclohexylmethylamino)-6-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylmethylamino)-6-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 23928795) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylmethylamino)-6-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

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

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylmethylamino)-6-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccccc3F)nc(NCC3CCCCC3)n2)cc1.

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

The InChIKey is BAWDIDVTRPFOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43FN8O3/c32-27-9-5-4-8-25(27)22-36-30-38-29(35-21-24-6-2-1-3-7-24)39-31(40-30)37-26-12-10-23(11-13-26)20-28(41)34-15-17-43-19-18-42-16-14-33/h4-5,8-13,24H,1-3,6-7,14-22,33H2,(H,34,41)(H3,35,36,37,38,39,40).

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylmethylamino)-6-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 594.74 g/mol, XLogP of 4.01, 18 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]-2-[4-[[4-(cyclohexylmethylamino)-6-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 23928795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).