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

C46H31BrF10N8O2 — CID 158706816

IUPACN-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine;N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
SMILESC=Cc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1cc(C(F)(F)F)ccn1.Fc1ccc(F)c2c(NCCc3ccc(Oc4cc(C(F)(F)F)ccn4)c(Br)c3)ncnc12
InChIInChI=1S/C24H17F5N4O.C22H14BrF5N4O/c1-2-15-11-14(3-6-19(15)34-20-12-16(8-10-30-20)24(27,28)29)7-9-31-23-21-17(25)4-5-18(26)22(21)32-13-33-23;23-14-9-12(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/h2-6,8,10-13H,1,7,9H2,(H,31,32,33);1-4,6,8-11H,5,7H2,(H,30,31,32)
InChIKeyIIFFWNMRVWISKT-UHFFFAOYSA-N
MW997.69 g/mol
LogP12.94
Rot. Bonds13

About N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine;N-[2-[3-ethenyl-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;N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine (PubChem CID 158706816) has the molecular formula C46H31BrF10N8O2 and a molecular weight of 997.69 g/mol. Its IUPAC name is N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine;N-[2-[3-ethenyl-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;N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
PubChem CID158706816
Molecular FormulaC46H31BrF10N8O2
Molecular Weight997.69 g/mol
Exact Mass996.16
IUPAC NameN-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine;N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
SMILESC=Cc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1cc(C(F)(F)F)ccn1.Fc1ccc(F)c2c(NCCc3ccc(Oc4cc(C(F)(F)F)ccn4)c(Br)c3)ncnc12
InChIInChI=1S/C24H17F5N4O.C22H14BrF5N4O/c1-2-15-11-14(3-6-19(15)34-20-12-16(8-10-30-20)24(27,28)29)7-9-31-23-21-17(25)4-5-18(26)22(21)32-13-33-23;23-14-9-12(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/h2-6,8,10-13H,1,7,9H2,(H,31,32,33);1-4,6,8-11H,5,7H2,(H,30,31,32)
InChIKeyIIFFWNMRVWISKT-UHFFFAOYSA-N
XLogP12.94
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.69
LogP ≤ 512.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

8-Fluoro-4-(2-(4-(5-(trifluoromethyl)-2-pyridinyloxy)phenyl)ethylamino)quinazoline
CID 19017552
Cyclohexylmethyl-{3-[6-(quinolin-7-yloxy)-pyrimidin-4-yl]-6-trifluoromethylpyridin-2-yl}-amine
CID 21865077
(5,8-Difluoroquinazolin-4-yl)-{2-[3-methyl-4-(4-trifluoromethylpyridin-2-yloxy)-phenyl]-ethyl}-amine
CID 46183670
5,8-difluoro-N-[2-[3-methyl-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]quinazolin-4-amine
CID 46183672
5-[2-(5,8-Difluoroquinazolin-4-ylamino)-ethyl]-2-(4-trifluoromethylpyridin-2-yloxy)-benzonitrile
CID 46183673
(5,8-Difluoroquinazolin-4-yl)-{2-[4-(4-trifluoromethyl-pyridin-2-yloxy)-3-vinylphenyl]-ethyl}-amine
CID 46183920
5,8-difluoro-N-[2-[4-[4-(trifluoromethyl)pyridin-2-yl]oxyphenyl]propyl]quinazolin-4-amine
CID 46183921
5,8-difluoro-N-[1-[4-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]propan-2-yl]quinazolin-4-amine
CID 46183922
{2-[3-Bromo-4-(4-trifluoromethylpyridin-2-yloxy)-phenyl]-ethyl}-(5,8-difluoroquinazolin-4-yl)-amine
CID 46184153
5,8-difluoro-N-[2-[2-fluoro-4-[4-(trifluoromethyl)pyridin-2-yl]oxyphenyl]ethyl]quinazolin-4-amine
CID 58172672
N-[2-[3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]ethyl]pteridin-4-amine
CID 58174061
N-[2-[3-(trifluoromethyl)-4-[4-(trifluoromethyl)pyridin-2-yl]oxyphenyl]ethyl]pteridin-4-amine
CID 58174115

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;N-[2-[3-ethenyl-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;N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine (CID 158706816) is N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine;N-[2-[3-ethenyl-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;N-[2-[3-ethenyl-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;N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine is C=Cc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1cc(C(F)(F)F)ccn1.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;N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
The InChIKey is IIFFWNMRVWISKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F5N4O.C22H14BrF5N4O/c1-2-15-11-14(3-6-19(15)34-20-12-16(8-10-30-20)24(27,28)29)7-9-31-23-21-17(25)4-5-18(26)22(21)32-13-33-23;23-14-9-12(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/h2-6,8,10-13H,1,7,9H2,(H,31,32,33);1-4,6,8-11H,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-ethenyl-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;N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine has a molecular weight of 997.69 g/mol, XLogP of 12.94, 13 rotatable bonds, 2 hydrogen bond donors, and 10 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;N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine is sourced from PubChem (CID 158706816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).