2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol

C19H30FN7O4 — CID 23872862

About 2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol

2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol (PubChem CID 23872862) has the molecular formula C19H30FN7O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol
• PubChem CID: 23872862
• Molecular Formula: C19H30FN7O4
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.23
• IUPAC Name: 2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol
• SMILES: NCCOCCOCCNc1nc(NCc2ccc(F)cc2)nc(NC(CO)CO)n1
• InChI: InChI=1S/C19H30FN7O4/c20-15-3-1-14(2-4-15)11-23-18-25-17(22-6-8-31-10-9-30-7-5-21)26-19(27-18)24-16(12-28)13-29/h1-4,16,28-29H,5-13,21H2,(H3,22,23,24,25,26,27)
• InChIKey: PQWBWGSJCMYFJZ-UHFFFAOYSA-N
• XLogP: -0.21
• TPSA: 159.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol?

The IUPAC name of 2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol (CID 23872862) is 2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol.

What is the SMILES notation for 2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol?

The canonical SMILES for 2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol is NCCOCCOCCNc1nc(NCc2ccc(F)cc2)nc(NC(CO)CO)n1.

What is the InChIKey of 2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol?

The InChIKey is PQWBWGSJCMYFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN7O4/c20-15-3-1-14(2-4-15)11-23-18-25-17(22-6-8-31-10-9-30-7-5-21)26-19(27-18)24-16(12-28)13-29/h1-4,16,28-29H,5-13,21H2,(H3,22,23,24,25,26,27).

What are the key properties of 2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol?

2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol has a molecular weight of 439.49 g/mol, XLogP of -0.21, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol is sourced from PubChem (CID 23872862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).