5,8-difluoro-N-[2-[3-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine

C23H17F5N4O — CID 46183670

IUPAC5,8-difluoro-N-[2-[3-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine
SMILESCc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C23H17F5N4O/c1-13-10-14(2-5-18(13)33-19-11-15(7-9-29-19)23(26,27)28)6-8-30-22-20-16(24)3-4-17(25)21(20)31-12-32-22/h2-5,7,9-12H,6,8H2,1H3,(H,30,31,32)
InChIKeyPYGHNMZIZHTUSC-UHFFFAOYSA-N
MW460.41 g/mol
LogP6.08
Rot. Bonds6

About 5,8-difluoro-N-[2-[3-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine

5,8-difluoro-N-[2-[3-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine (PubChem CID 46183670) has the molecular formula C23H17F5N4O and a molecular weight of 460.41 g/mol. Its IUPAC name is 5,8-difluoro-N-[2-[3-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name5,8-difluoro-N-[2-[3-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine
PubChem CID46183670
Molecular FormulaC23H17F5N4O
Molecular Weight460.41 g/mol
Exact Mass460.13
IUPAC Name5,8-difluoro-N-[2-[3-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine
SMILESCc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C23H17F5N4O/c1-13-10-14(2-5-18(13)33-19-11-15(7-9-29-19)23(26,27)28)6-8-30-22-20-16(24)3-4-17(25)21(20)31-12-32-22/h2-5,7,9-12H,6,8H2,1H3,(H,30,31,32)
InChIKeyPYGHNMZIZHTUSC-UHFFFAOYSA-N
XLogP6.08
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.41
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-N-[2-[3-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine?
The IUPAC name of 5,8-difluoro-N-[2-[3-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine (CID 46183670) is 5,8-difluoro-N-[2-[3-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 5,8-difluoro-N-[2-[3-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 5,8-difluoro-N-[2-[3-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine is Cc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1cc(C(F)(F)F)ccn1.
What is the InChIKey of 5,8-difluoro-N-[2-[3-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine?
The InChIKey is PYGHNMZIZHTUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N4O/c1-13-10-14(2-5-18(13)33-19-11-15(7-9-29-19)23(26,27)28)6-8-30-22-20-16(24)3-4-17(25)21(20)31-12-32-22/h2-5,7,9-12H,6,8H2,1H3,(H,30,31,32).
What are the key properties of 5,8-difluoro-N-[2-[3-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine?
5,8-difluoro-N-[2-[3-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine has a molecular weight of 460.41 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-N-[2-[3-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 46183670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).