6-(5-fluoro-2-pyridinyl)-8-methoxy-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]quinazolin-4-amine

C21H16F4N6O — CID 155728499

IUPAC6-(5-fluoro-2-pyridinyl)-8-methoxy-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]quinazolin-4-amine
SMILESCOc1cc(-c2ccc(F)cn2)cc2c(NC(C)c3ccc(C(F)(F)F)nn3)ncnc12
InChIInChI=1S/C21H16F4N6O/c1-11(15-5-6-18(31-30-15)21(23,24)25)29-20-14-7-12(16-4-3-13(22)9-26-16)8-17(32-2)19(14)27-10-28-20/h3-11H,1-2H3,(H,27,28,29)
InChIKeyGTADTGLAOGYVSF-UHFFFAOYSA-N
MW444.39 g/mol
LogP4.82
Rot. Bonds5

About 6-(5-fluoro-2-pyridinyl)-8-methoxy-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]quinazolin-4-amine

6-(5-fluoro-2-pyridinyl)-8-methoxy-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]quinazolin-4-amine (PubChem CID 155728499) has the molecular formula C21H16F4N6O and a molecular weight of 444.39 g/mol. Its IUPAC name is 6-(5-fluoro-2-pyridinyl)-8-methoxy-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(5-fluoro-2-pyridinyl)-8-methoxy-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]quinazolin-4-amine
PubChem CID155728499
Molecular FormulaC21H16F4N6O
Molecular Weight444.39 g/mol
Exact Mass444.13
IUPAC Name6-(5-fluoro-2-pyridinyl)-8-methoxy-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]quinazolin-4-amine
SMILESCOc1cc(-c2ccc(F)cn2)cc2c(NC(C)c3ccc(C(F)(F)F)nn3)ncnc12
InChIInChI=1S/C21H16F4N6O/c1-11(15-5-6-18(31-30-15)21(23,24)25)29-20-14-7-12(16-4-3-13(22)9-26-16)8-17(32-2)19(14)27-10-28-20/h3-11H,1-2H3,(H,27,28,29)
InChIKeyGTADTGLAOGYVSF-UHFFFAOYSA-N
XLogP4.82
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-2-pyridinyl)-8-methoxy-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]quinazolin-4-amine?
The IUPAC name of 6-(5-fluoro-2-pyridinyl)-8-methoxy-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]quinazolin-4-amine (CID 155728499) is 6-(5-fluoro-2-pyridinyl)-8-methoxy-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 6-(5-fluoro-2-pyridinyl)-8-methoxy-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for 6-(5-fluoro-2-pyridinyl)-8-methoxy-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]quinazolin-4-amine is COc1cc(-c2ccc(F)cn2)cc2c(NC(C)c3ccc(C(F)(F)F)nn3)ncnc12.
What is the InChIKey of 6-(5-fluoro-2-pyridinyl)-8-methoxy-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]quinazolin-4-amine?
The InChIKey is GTADTGLAOGYVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O/c1-11(15-5-6-18(31-30-15)21(23,24)25)29-20-14-7-12(16-4-3-13(22)9-26-16)8-17(32-2)19(14)27-10-28-20/h3-11H,1-2H3,(H,27,28,29).
What are the key properties of 6-(5-fluoro-2-pyridinyl)-8-methoxy-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]quinazolin-4-amine?
6-(5-fluoro-2-pyridinyl)-8-methoxy-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]quinazolin-4-amine has a molecular weight of 444.39 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-2-pyridinyl)-8-methoxy-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 155728499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).