2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol

C25H36F2N8O6 — CID 146626007

IUPAC2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol
SMILESNOCCOCCOCCOCCN(CCO)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C25H36F2N8O6/c26-21(27)22-29-19-3-1-2-4-20(19)35(22)25-31-23(30-24(32-25)34-7-10-37-11-8-34)33(5-9-36)6-12-38-13-14-39-15-16-40-17-18-41-28/h1-4,21,36H,5-18,28H2
InChIKeyWBUJXSQNOORSEW-UHFFFAOYSA-N
MW582.61 g/mol
LogP0.72
Rot. Bonds18

About 2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol

2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 146626007) has the molecular formula C25H36F2N8O6 and a molecular weight of 582.61 g/mol. Its IUPAC name is 2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol
PubChem CID146626007
Molecular FormulaC25H36F2N8O6
Molecular Weight582.61 g/mol
Exact Mass582.27
IUPAC Name2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol
SMILESNOCCOCCOCCOCCN(CCO)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C25H36F2N8O6/c26-21(27)22-29-19-3-1-2-4-20(19)35(22)25-31-23(30-24(32-25)34-7-10-37-11-8-34)33(5-9-36)6-12-38-13-14-39-15-16-40-17-18-41-28/h1-4,21,36H,5-18,28H2
InChIKeyWBUJXSQNOORSEW-UHFFFAOYSA-N
XLogP0.72
TPSA155.37 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol?
The IUPAC name of 2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol (CID 146626007) is 2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol?
The canonical SMILES for 2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol is NOCCOCCOCCOCCN(CCO)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1.
What is the InChIKey of 2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol?
The InChIKey is WBUJXSQNOORSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2N8O6/c26-21(27)22-29-19-3-1-2-4-20(19)35(22)25-31-23(30-24(32-25)34-7-10-37-11-8-34)33(5-9-36)6-12-38-13-14-39-15-16-40-17-18-41-28/h1-4,21,36H,5-18,28H2.
What are the key properties of 2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol?
2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol has a molecular weight of 582.61 g/mol, XLogP of 0.72, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol is sourced from PubChem (CID 146626007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).