N-[6-(2-aminoethoxy)hexyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]cyclohexa-1,3-dien-1-yl]acetamide

C30H43FN8O2 — CID 126490868

About N-[6-(2-aminoethoxy)hexyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]cyclohexa-1,3-dien-1-yl]acetamide

N-[6-(2-aminoethoxy)hexyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]cyclohexa-1,3-dien-1-yl]acetamide (PubChem CID 126490868) has the molecular formula C30H43FN8O2 and a molecular weight of 566.73 g/mol. Its IUPAC name is N-[6-(2-aminoethoxy)hexyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]cyclohexa-1,3-dien-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-(2-aminoethoxy)hexyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]cyclohexa-1,3-dien-1-yl]acetamide
• PubChem CID: 126490868
• Molecular Formula: C30H43FN8O2
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.35
• IUPAC Name: N-[6-(2-aminoethoxy)hexyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]cyclohexa-1,3-dien-1-yl]acetamide
• SMILES: NCCOCCCCCCNC(=O)CC1=CC=C(Nc2nc(NCc3ccc(F)cc3)nc(N3CCCC3)n2)CC1
• InChI: InChI=1S/C30H43FN8O2/c31-25-11-7-24(8-12-25)22-34-28-36-29(38-30(37-28)39-17-4-5-18-39)35-26-13-9-23(10-14-26)21-27(40)33-16-3-1-2-6-19-41-20-15-32/h7-9,11-13H,1-6,10,14-22,32H2,(H,33,40)(H2,34,35,36,37,38)
• InChIKey: GZIQTAVRMQAUKB-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 130.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminoethoxy)hexyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]cyclohexa-1,3-dien-1-yl]acetamide?

The IUPAC name of N-[6-(2-aminoethoxy)hexyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]cyclohexa-1,3-dien-1-yl]acetamide (CID 126490868) is N-[6-(2-aminoethoxy)hexyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]cyclohexa-1,3-dien-1-yl]acetamide.

What is the SMILES notation for N-[6-(2-aminoethoxy)hexyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]cyclohexa-1,3-dien-1-yl]acetamide?

The canonical SMILES for N-[6-(2-aminoethoxy)hexyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]cyclohexa-1,3-dien-1-yl]acetamide is NCCOCCCCCCNC(=O)CC1=CC=C(Nc2nc(NCc3ccc(F)cc3)nc(N3CCCC3)n2)CC1.

What is the InChIKey of N-[6-(2-aminoethoxy)hexyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]cyclohexa-1,3-dien-1-yl]acetamide?

The InChIKey is GZIQTAVRMQAUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FN8O2/c31-25-11-7-24(8-12-25)22-34-28-36-29(38-30(37-28)39-17-4-5-18-39)35-26-13-9-23(10-14-26)21-27(40)33-16-3-1-2-6-19-41-20-15-32/h7-9,11-13H,1-6,10,14-22,32H2,(H,33,40)(H2,34,35,36,37,38).

What are the key properties of N-[6-(2-aminoethoxy)hexyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]cyclohexa-1,3-dien-1-yl]acetamide?

N-[6-(2-aminoethoxy)hexyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]cyclohexa-1,3-dien-1-yl]acetamide has a molecular weight of 566.73 g/mol, XLogP of 4.28, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-aminoethoxy)hexyl]-2-[4-[[4-[(4-fluorophenyl)methylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]cyclohexa-1,3-dien-1-yl]acetamide is sourced from PubChem (CID 126490868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).