N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine

C24H19F5N4O — CID 59222965

IUPACN-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
SMILESCc1cc(Oc2cc(C(F)(F)F)ccn2)c(C)cc1CCNc1ncnc2c(F)ccc(F)c12
InChIInChI=1S/C24H19F5N4O/c1-13-10-19(34-20-11-16(6-8-30-20)24(27,28)29)14(2)9-15(13)5-7-31-23-21-17(25)3-4-18(26)22(21)32-12-33-23/h3-4,6,8-12H,5,7H2,1-2H3,(H,31,32,33)
InChIKeySTYZZEIECCIEHW-UHFFFAOYSA-N
MW474.43 g/mol
LogP6.39
Rot. Bonds6

About N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine

N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine (PubChem CID 59222965) has the molecular formula C24H19F5N4O and a molecular weight of 474.43 g/mol. Its IUPAC name is N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine.

Molecular Properties

Compound NameN-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
PubChem CID59222965
Molecular FormulaC24H19F5N4O
Molecular Weight474.43 g/mol
Exact Mass474.15
IUPAC NameN-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
SMILESCc1cc(Oc2cc(C(F)(F)F)ccn2)c(C)cc1CCNc1ncnc2c(F)ccc(F)c12
InChIInChI=1S/C24H19F5N4O/c1-13-10-19(34-20-11-16(6-8-30-20)24(27,28)29)14(2)9-15(13)5-7-31-23-21-17(25)3-4-18(26)22(21)32-12-33-23/h3-4,6,8-12H,5,7H2,1-2H3,(H,31,32,33)
InChIKeySTYZZEIECCIEHW-UHFFFAOYSA-N
XLogP6.39
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
The IUPAC name of N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine (CID 59222965) is N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine.
What is the SMILES notation for N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
The canonical SMILES for N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine is Cc1cc(Oc2cc(C(F)(F)F)ccn2)c(C)cc1CCNc1ncnc2c(F)ccc(F)c12.
What is the InChIKey of N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
The InChIKey is STYZZEIECCIEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N4O/c1-13-10-19(34-20-11-16(6-8-30-20)24(27,28)29)14(2)9-15(13)5-7-31-23-21-17(25)3-4-18(26)22(21)32-12-33-23/h3-4,6,8-12H,5,7H2,1-2H3,(H,31,32,33).
What are the key properties of N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine has a molecular weight of 474.43 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine is sourced from PubChem (CID 59222965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).