8-fluoro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine

C22H16F4N4O — CID 19017552

IUPAC8-fluoro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine
SMILESFc1cccc2c(NCCc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)ncnc12
InChIInChI=1S/C22H16F4N4O/c23-18-3-1-2-17-20(18)29-13-30-21(17)27-11-10-14-4-7-16(8-5-14)31-19-9-6-15(12-28-19)22(24,25)26/h1-9,12-13H,10-11H2,(H,27,29,30)
InChIKeyKZOSUVJITYMRRA-UHFFFAOYSA-N
MW428.39 g/mol
LogP5.63
Rot. Bonds6

About 8-fluoro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine

8-fluoro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine (PubChem CID 19017552) has the molecular formula C22H16F4N4O and a molecular weight of 428.39 g/mol. Its IUPAC name is 8-fluoro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name8-fluoro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine
PubChem CID19017552
Molecular FormulaC22H16F4N4O
Molecular Weight428.39 g/mol
Exact Mass428.13
IUPAC Name8-fluoro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine
SMILESFc1cccc2c(NCCc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)ncnc12
InChIInChI=1S/C22H16F4N4O/c23-18-3-1-2-17-20(18)29-13-30-21(17)27-11-10-14-4-7-16(8-5-14)31-19-9-6-15(12-28-19)22(24,25)26/h1-9,12-13H,10-11H2,(H,27,29,30)
InChIKeyKZOSUVJITYMRRA-UHFFFAOYSA-N
XLogP5.63
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.39
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine?
The IUPAC name of 8-fluoro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine (CID 19017552) is 8-fluoro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 8-fluoro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 8-fluoro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine is Fc1cccc2c(NCCc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)ncnc12.
What is the InChIKey of 8-fluoro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine?
The InChIKey is KZOSUVJITYMRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O/c23-18-3-1-2-17-20(18)29-13-30-21(17)27-11-10-14-4-7-16(8-5-14)31-19-9-6-15(12-28-19)22(24,25)26/h1-9,12-13H,10-11H2,(H,27,29,30).
What are the key properties of 8-fluoro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine?
8-fluoro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine has a molecular weight of 428.39 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 19017552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).