4-[amino-[(Z)-2-amino-2-[6-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]ethenyl]amino]-2-fluorophenol

C21H24FN5O3 — CID 145139363

IUPAC4-[amino-[(Z)-2-amino-2-[6-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]ethenyl]amino]-2-fluorophenol
SMILESNCCOCCOc1ccc2nc(/C(N)=C/N(N)c3ccc(O)c(F)c3)ccc2c1
InChIInChI=1S/C21H24FN5O3/c22-17-12-15(2-6-21(17)28)27(25)13-18(24)20-4-1-14-11-16(3-5-19(14)26-20)30-10-9-29-8-7-23/h1-6,11-13,28H,7-10,23-25H2/b18-13-
InChIKeyORRIRLVQEIHVSH-AQTBWJFISA-N
MW413.45 g/mol
LogP2.07
Rot. Bonds9

About 4-[amino-[(Z)-2-amino-2-[6-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]ethenyl]amino]-2-fluorophenol

4-[amino-[(Z)-2-amino-2-[6-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]ethenyl]amino]-2-fluorophenol (PubChem CID 145139363) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-[amino-[(Z)-2-amino-2-[6-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]ethenyl]amino]-2-fluorophenol.

Molecular Properties

Compound Name4-[amino-[(Z)-2-amino-2-[6-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]ethenyl]amino]-2-fluorophenol
PubChem CID145139363
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Name4-[amino-[(Z)-2-amino-2-[6-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]ethenyl]amino]-2-fluorophenol
SMILESNCCOCCOc1ccc2nc(/C(N)=C/N(N)c3ccc(O)c(F)c3)ccc2c1
InChIInChI=1S/C21H24FN5O3/c22-17-12-15(2-6-21(17)28)27(25)13-18(24)20-4-1-14-11-16(3-5-19(14)26-20)30-10-9-29-8-7-23/h1-6,11-13,28H,7-10,23-25H2/b18-13-
InChIKeyORRIRLVQEIHVSH-AQTBWJFISA-N
XLogP2.07
TPSA132.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 4-[amino-[(Z)-2-amino-2-[6-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]ethenyl]amino]-2-fluorophenol?
The IUPAC name of 4-[amino-[(Z)-2-amino-2-[6-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]ethenyl]amino]-2-fluorophenol (CID 145139363) is 4-[amino-[(Z)-2-amino-2-[6-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]ethenyl]amino]-2-fluorophenol.
What is the SMILES notation for 4-[amino-[(Z)-2-amino-2-[6-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]ethenyl]amino]-2-fluorophenol?
The canonical SMILES for 4-[amino-[(Z)-2-amino-2-[6-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]ethenyl]amino]-2-fluorophenol is NCCOCCOc1ccc2nc(/C(N)=C/N(N)c3ccc(O)c(F)c3)ccc2c1.
What is the InChIKey of 4-[amino-[(Z)-2-amino-2-[6-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]ethenyl]amino]-2-fluorophenol?
The InChIKey is ORRIRLVQEIHVSH-AQTBWJFISA-N. The full InChI is InChI=1S/C21H24FN5O3/c22-17-12-15(2-6-21(17)28)27(25)13-18(24)20-4-1-14-11-16(3-5-19(14)26-20)30-10-9-29-8-7-23/h1-6,11-13,28H,7-10,23-25H2/b18-13-.
What are the key properties of 4-[amino-[(Z)-2-amino-2-[6-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]ethenyl]amino]-2-fluorophenol?
4-[amino-[(Z)-2-amino-2-[6-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]ethenyl]amino]-2-fluorophenol has a molecular weight of 413.45 g/mol, XLogP of 2.07, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(Z)-2-amino-2-[6-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]ethenyl]amino]-2-fluorophenol is sourced from PubChem (CID 145139363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).