N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine

C22H14BrF5N4O — CID 46184153

IUPACN-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
SMILESFc1ccc(F)c2c(NCCc3ccc(Oc4cc(C(F)(F)F)ccn4)c(Br)c3)ncnc12
InChIInChI=1S/C22H14BrF5N4O/c23-14-9-12(1-4-17(14)33-18-10-13(6-8-29-18)22(26,27)28)5-7-30-21-19-15(24)2-3-16(25)20(19)31-11-32-21/h1-4,6,8-11H,5,7H2,(H,30,31,32)
InChIKeyPGSBEYLPWMYTJI-UHFFFAOYSA-N
MW525.28 g/mol
LogP6.53
Rot. Bonds6

About N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine

N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine (PubChem CID 46184153) has the molecular formula C22H14BrF5N4O and a molecular weight of 525.28 g/mol. Its IUPAC name is N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine.

Molecular Properties

Compound NameN-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
PubChem CID46184153
Molecular FormulaC22H14BrF5N4O
Molecular Weight525.28 g/mol
Exact Mass524.03
IUPAC NameN-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
SMILESFc1ccc(F)c2c(NCCc3ccc(Oc4cc(C(F)(F)F)ccn4)c(Br)c3)ncnc12
InChIInChI=1S/C22H14BrF5N4O/c23-14-9-12(1-4-17(14)33-18-10-13(6-8-29-18)22(26,27)28)5-7-30-21-19-15(24)2-3-16(25)20(19)31-11-32-21/h1-4,6,8-11H,5,7H2,(H,30,31,32)
InChIKeyPGSBEYLPWMYTJI-UHFFFAOYSA-N
XLogP6.53
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.28
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
The IUPAC name of N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine (CID 46184153) is N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine.
What is the SMILES notation for N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
The canonical SMILES for N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine is Fc1ccc(F)c2c(NCCc3ccc(Oc4cc(C(F)(F)F)ccn4)c(Br)c3)ncnc12.
What is the InChIKey of N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
The InChIKey is PGSBEYLPWMYTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrF5N4O/c23-14-9-12(1-4-17(14)33-18-10-13(6-8-29-18)22(26,27)28)5-7-30-21-19-15(24)2-3-16(25)20(19)31-11-32-21/h1-4,6,8-11H,5,7H2,(H,30,31,32).
What are the key properties of N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine has a molecular weight of 525.28 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine is sourced from PubChem (CID 46184153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).