1-[3-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one

C26H22ClF3N4O2 — CID 165102931

IUPAC1-[3-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one
SMILESCN(C)c1ccc2c(Oc3ccc(CC(=O)CCc4ccc(C(F)(F)F)nc4)cc3Cl)ncnc2c1
InChIInChI=1S/C26H22ClF3N4O2/c1-34(2)18-6-8-20-22(13-18)32-15-33-25(20)36-23-9-4-17(12-21(23)27)11-19(35)7-3-16-5-10-24(31-14-16)26(28,29)30/h4-6,8-10,12-15H,3,7,11H2,1-2H3
InChIKeyYQGJJFQYTIEAAX-UHFFFAOYSA-N
MW514.94 g/mol
LogP6.30
Rot. Bonds8

About 1-[3-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one

1-[3-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one (PubChem CID 165102931) has the molecular formula C26H22ClF3N4O2 and a molecular weight of 514.94 g/mol. Its IUPAC name is 1-[3-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one.

Molecular Properties

Compound Name1-[3-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one
PubChem CID165102931
Molecular FormulaC26H22ClF3N4O2
Molecular Weight514.94 g/mol
Exact Mass514.14
IUPAC Name1-[3-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one
SMILESCN(C)c1ccc2c(Oc3ccc(CC(=O)CCc4ccc(C(F)(F)F)nc4)cc3Cl)ncnc2c1
InChIInChI=1S/C26H22ClF3N4O2/c1-34(2)18-6-8-20-22(13-18)32-15-33-25(20)36-23-9-4-17(12-21(23)27)11-19(35)7-3-16-5-10-24(31-14-16)26(28,29)30/h4-6,8-10,12-15H,3,7,11H2,1-2H3
InChIKeyYQGJJFQYTIEAAX-UHFFFAOYSA-N
XLogP6.30
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.94
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one with MolForge

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Related Compounds

4-[4-(2-Pyridin-3-ylquinazolin-4-yl)oxyphenyl]butan-2-one
CID 2526986
2-Chloro-7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
CID 10069651
7-[6-(3-Chloro-4-fluorophenyl)pyrimidin-4-yl]oxyquinoline
CID 10473175
7-[6-(2-Chloro-6-trifluoromethyl-pyridin-3-yl)-pyrimidin-4-yloxy)-quinoline
CID 21865127
4-Chloro-7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
CID 21865129
(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one
CID 58459006
N-[2-[3-chloro-4-[4-(trifluoromethyl)pyridin-2-yl]oxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine
CID 59222985
N-[2-[3-chloro-4-[4-(trifluoromethyl)pyridin-2-yl]oxyphenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine
CID 59223013
6-chloro-N-(3-fluorophenyl)-7-(pyridin-4-ylmethoxy)quinazolin-2-amine
CID 70864167
3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine
CID 90095118
N-[2-[3-chloro-4-[[4-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,6,8-trifluoroquinazolin-4-amine
CID 90856908
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one
CID 147254955

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one?
The IUPAC name of 1-[3-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one (CID 165102931) is 1-[3-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one.
What is the SMILES notation for 1-[3-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one?
The canonical SMILES for 1-[3-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one is CN(C)c1ccc2c(Oc3ccc(CC(=O)CCc4ccc(C(F)(F)F)nc4)cc3Cl)ncnc2c1.
What is the InChIKey of 1-[3-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one?
The InChIKey is YQGJJFQYTIEAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O2/c1-34(2)18-6-8-20-22(13-18)32-15-33-25(20)36-23-9-4-17(12-21(23)27)11-19(35)7-3-16-5-10-24(31-14-16)26(28,29)30/h4-6,8-10,12-15H,3,7,11H2,1-2H3.
What are the key properties of 1-[3-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one?
1-[3-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one has a molecular weight of 514.94 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one is sourced from PubChem (CID 165102931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).