6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(2,3-dimethoxyphenyl)methyl]-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine

C25H34FN7O4 — CID 23787584

IUPAC6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(2,3-dimethoxyphenyl)methyl]-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1cccc(CNc2nc(NCCOCCOCCN)nc(NCc3ccc(F)cc3)n2)c1OC
InChIInChI=1S/C25H34FN7O4/c1-34-21-5-3-4-19(22(21)35-2)17-30-25-32-23(28-11-13-37-15-14-36-12-10-27)31-24(33-25)29-16-18-6-8-20(26)9-7-18/h3-9H,10-17,27H2,1-2H3,(H3,28,29,30,31,32,33)
InChIKeyAOCJELBYBOOTJL-UHFFFAOYSA-N
MW515.59 g/mol
LogP2.66
Rot. Bonds17

About 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(2,3-dimethoxyphenyl)methyl]-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine

6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(2,3-dimethoxyphenyl)methyl]-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 23787584) has the molecular formula C25H34FN7O4 and a molecular weight of 515.59 g/mol. Its IUPAC name is 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(2,3-dimethoxyphenyl)methyl]-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(2,3-dimethoxyphenyl)methyl]-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID23787584
Molecular FormulaC25H34FN7O4
Molecular Weight515.59 g/mol
Exact Mass515.27
IUPAC Name6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(2,3-dimethoxyphenyl)methyl]-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1cccc(CNc2nc(NCCOCCOCCN)nc(NCc3ccc(F)cc3)n2)c1OC
InChIInChI=1S/C25H34FN7O4/c1-34-21-5-3-4-19(22(21)35-2)17-30-25-32-23(28-11-13-37-15-14-36-12-10-27)31-24(33-25)29-16-18-6-8-20(26)9-7-18/h3-9H,10-17,27H2,1-2H3,(H3,28,29,30,31,32,33)
InChIKeyAOCJELBYBOOTJL-UHFFFAOYSA-N
XLogP2.66
TPSA137.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(2,3-dimethoxyphenyl)methyl]-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(2,3-dimethoxyphenyl)methyl]-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(2,3-dimethoxyphenyl)methyl]-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine (CID 23787584) is 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(2,3-dimethoxyphenyl)methyl]-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(2,3-dimethoxyphenyl)methyl]-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(2,3-dimethoxyphenyl)methyl]-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine is COc1cccc(CNc2nc(NCCOCCOCCN)nc(NCc3ccc(F)cc3)n2)c1OC.
What is the InChIKey of 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(2,3-dimethoxyphenyl)methyl]-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is AOCJELBYBOOTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN7O4/c1-34-21-5-3-4-19(22(21)35-2)17-30-25-32-23(28-11-13-37-15-14-36-12-10-27)31-24(33-25)29-16-18-6-8-20(26)9-7-18/h3-9H,10-17,27H2,1-2H3,(H3,28,29,30,31,32,33).
What are the key properties of 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(2,3-dimethoxyphenyl)methyl]-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(2,3-dimethoxyphenyl)methyl]-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 515.59 g/mol, XLogP of 2.66, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(2,3-dimethoxyphenyl)methyl]-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 23787584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).