4-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-2-fluorophenol

C22H25F2N7O2 — CID 71126195

About 4-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-2-fluorophenol

4-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-2-fluorophenol (PubChem CID 71126195) has the molecular formula C22H25F2N7O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-2-fluorophenol.

Molecular Properties

• Compound Name: 4-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-2-fluorophenol
• PubChem CID: 71126195
• Molecular Formula: C22H25F2N7O2
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.20
• IUPAC Name: 4-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-2-fluorophenol
• SMILES: CCN1CCCC1CNc1nc(Nc2ccc(O)c(F)c2)nc(Nc2ccc(O)c(F)c2)n1
• InChI: InChI=1S/C22H25F2N7O2/c1-2-31-9-3-4-15(31)12-25-20-28-21(26-13-5-7-18(32)16(23)10-13)30-22(29-20)27-14-6-8-19(33)17(24)11-14/h5-8,10-11,15,32-33H,2-4,9,12H2,1H3,(H3,25,26,27,28,29,30)
• InChIKey: XIEVUHKSXHPZLJ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 118.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-2-fluorophenol?

The IUPAC name of 4-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-2-fluorophenol (CID 71126195) is 4-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-2-fluorophenol.

What is the SMILES notation for 4-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-2-fluorophenol?

The canonical SMILES for 4-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-2-fluorophenol is CCN1CCCC1CNc1nc(Nc2ccc(O)c(F)c2)nc(Nc2ccc(O)c(F)c2)n1.

What is the InChIKey of 4-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-2-fluorophenol?

The InChIKey is XIEVUHKSXHPZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O2/c1-2-31-9-3-4-15(31)12-25-20-28-21(26-13-5-7-18(32)16(23)10-13)30-22(29-20)27-14-6-8-19(33)17(24)11-14/h5-8,10-11,15,32-33H,2-4,9,12H2,1H3,(H3,25,26,27,28,29,30).

What are the key properties of 4-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-2-fluorophenol?

4-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-2-fluorophenol has a molecular weight of 457.49 g/mol, XLogP of 3.94, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-2-fluorophenol is sourced from PubChem (CID 71126195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).