[4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate

C32H50FN7O6 — CID 21057767

About [4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate

[4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate (PubChem CID 21057767) has the molecular formula C32H50FN7O6 and a molecular weight of 647.79 g/mol. Its IUPAC name is [4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: [4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate
• PubChem CID: 21057767
• Molecular Formula: C32H50FN7O6
• Molecular Weight: 647.79 g/mol
• Exact Mass: 647.38
• IUPAC Name: [4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate
• SMILES: CCN1CCCC1CNc1nc(Nc2ccc(OC(=O)CCOCCOCCOCCO)c(F)c2)nc(NC2CCCCCC2)n1
• InChI: InChI=1S/C32H50FN7O6/c1-2-40-14-7-10-26(40)23-34-30-37-31(35-24-8-5-3-4-6-9-24)39-32(38-30)36-25-11-12-28(27(33)22-25)46-29(42)13-16-43-18-20-45-21-19-44-17-15-41/h11-12,22,24,26,41H,2-10,13-21,23H2,1H3,(H3,34,35,36,37,38,39)
• InChIKey: FDOZPJTTZKFFTO-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 152.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.79
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate?

The IUPAC name of [4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate (CID 21057767) is [4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate.

What is the SMILES notation for [4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate?

The canonical SMILES for [4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate is CCN1CCCC1CNc1nc(Nc2ccc(OC(=O)CCOCCOCCOCCO)c(F)c2)nc(NC2CCCCCC2)n1.

What is the InChIKey of [4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate?

The InChIKey is FDOZPJTTZKFFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50FN7O6/c1-2-40-14-7-10-26(40)23-34-30-37-31(35-24-8-5-3-4-6-9-24)39-32(38-30)36-25-11-12-28(27(33)22-25)46-29(42)13-16-43-18-20-45-21-19-44-17-15-41/h11-12,22,24,26,41H,2-10,13-21,23H2,1H3,(H3,34,35,36,37,38,39).

What are the key properties of [4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate?

[4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate has a molecular weight of 647.79 g/mol, XLogP of 4.12, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate is sourced from PubChem (CID 21057767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).