2-methoxy-1-[3-[4-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]anilino]quinazolin-6-yl]azetidin-1-yl]ethanone

C26H22F3N5O3 — CID 66571099

IUPAC2-methoxy-1-[3-[4-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]anilino]quinazolin-6-yl]azetidin-1-yl]ethanone
SMILESCOCC(=O)N1CC(c2ccc3ncnc(Nc4ccc(Oc5ccc(C(F)(F)F)nc5)cc4)c3c2)C1
InChIInChI=1S/C26H22F3N5O3/c1-36-14-24(35)34-12-17(13-34)16-2-8-22-21(10-16)25(32-15-31-22)33-18-3-5-19(6-4-18)37-20-7-9-23(30-11-20)26(27,28)29/h2-11,15,17H,12-14H2,1H3,(H,31,32,33)
InChIKeyRAYSGNXOALTEEY-UHFFFAOYSA-N
MW509.49 g/mol
LogP5.15
Rot. Bonds7

About 2-methoxy-1-[3-[4-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]anilino]quinazolin-6-yl]azetidin-1-yl]ethanone

2-methoxy-1-[3-[4-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]anilino]quinazolin-6-yl]azetidin-1-yl]ethanone (PubChem CID 66571099) has the molecular formula C26H22F3N5O3 and a molecular weight of 509.49 g/mol. Its IUPAC name is 2-methoxy-1-[3-[4-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]anilino]quinazolin-6-yl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[3-[4-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]anilino]quinazolin-6-yl]azetidin-1-yl]ethanone
PubChem CID66571099
Molecular FormulaC26H22F3N5O3
Molecular Weight509.49 g/mol
Exact Mass509.17
IUPAC Name2-methoxy-1-[3-[4-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]anilino]quinazolin-6-yl]azetidin-1-yl]ethanone
SMILESCOCC(=O)N1CC(c2ccc3ncnc(Nc4ccc(Oc5ccc(C(F)(F)F)nc5)cc4)c3c2)C1
InChIInChI=1S/C26H22F3N5O3/c1-36-14-24(35)34-12-17(13-34)16-2-8-22-21(10-16)25(32-15-31-22)33-18-3-5-19(6-4-18)37-20-7-9-23(30-11-20)26(27,28)29/h2-11,15,17H,12-14H2,1H3,(H,31,32,33)
InChIKeyRAYSGNXOALTEEY-UHFFFAOYSA-N
XLogP5.15
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-[4-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]anilino]quinazolin-6-yl]azetidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[3-[4-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]anilino]quinazolin-6-yl]azetidin-1-yl]ethanone (CID 66571099) is 2-methoxy-1-[3-[4-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]anilino]quinazolin-6-yl]azetidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[3-[4-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]anilino]quinazolin-6-yl]azetidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[3-[4-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]anilino]quinazolin-6-yl]azetidin-1-yl]ethanone is COCC(=O)N1CC(c2ccc3ncnc(Nc4ccc(Oc5ccc(C(F)(F)F)nc5)cc4)c3c2)C1.
What is the InChIKey of 2-methoxy-1-[3-[4-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]anilino]quinazolin-6-yl]azetidin-1-yl]ethanone?
The InChIKey is RAYSGNXOALTEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O3/c1-36-14-24(35)34-12-17(13-34)16-2-8-22-21(10-16)25(32-15-31-22)33-18-3-5-19(6-4-18)37-20-7-9-23(30-11-20)26(27,28)29/h2-11,15,17H,12-14H2,1H3,(H,31,32,33).
What are the key properties of 2-methoxy-1-[3-[4-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]anilino]quinazolin-6-yl]azetidin-1-yl]ethanone?
2-methoxy-1-[3-[4-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]anilino]quinazolin-6-yl]azetidin-1-yl]ethanone has a molecular weight of 509.49 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-[4-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]anilino]quinazolin-6-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 66571099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).