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

C27H25F3N4O3 — CID 165083404

IUPAC1-[4-[7-(dimethylamino)quinazolin-4-yl]oxy-2-methoxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one
SMILESCOc1cc(Oc2ncnc3cc(N(C)C)ccc23)ccc1CC(=O)CCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C27H25F3N4O3/c1-34(2)19-7-10-22-23(13-19)32-16-33-26(22)37-21-9-6-18(24(14-21)36-3)12-20(35)8-4-17-5-11-25(31-15-17)27(28,29)30/h5-7,9-11,13-16H,4,8,12H2,1-3H3
InChIKeyVUWIVWYMBBMQNX-UHFFFAOYSA-N
MW510.52 g/mol
LogP5.65
Rot. Bonds9

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

1-[4-[7-(dimethylamino)quinazolin-4-yl]oxy-2-methoxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one (PubChem CID 165083404) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxy-2-methoxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one.

Molecular Properties

Compound Name1-[4-[7-(dimethylamino)quinazolin-4-yl]oxy-2-methoxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one
PubChem CID165083404
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC Name1-[4-[7-(dimethylamino)quinazolin-4-yl]oxy-2-methoxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one
SMILESCOc1cc(Oc2ncnc3cc(N(C)C)ccc23)ccc1CC(=O)CCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C27H25F3N4O3/c1-34(2)19-7-10-22-23(13-19)32-16-33-26(22)37-21-9-6-18(24(14-21)36-3)12-20(35)8-4-17-5-11-25(31-15-17)27(28,29)30/h5-7,9-11,13-16H,4,8,12H2,1-3H3
InChIKeyVUWIVWYMBBMQNX-UHFFFAOYSA-N
XLogP5.65
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-(3-Methoxyphenoxy)-2-(pyridin-4-yl)quinazoline
CID 930151
4-[4-(2-Pyridin-3-ylquinazolin-4-yl)oxyphenyl]butan-2-one
CID 2526986
N-[(2,4-dimethoxyphenyl)methyl]-6-pyridin-3-ylquinazolin-4-amine
CID 3232747
2-(2,4-Dimethoxyphenyl)-4-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}quinoline
CID 1001765
4-Methyl-7-(2-(3-pyridyl)quinazolin-4-yloxy)chromen-2-one
CID 1190223
7-[6-(2-Cyclohexylmethoxy-4-trifluoromethyl-phenyl)-pyrimidin-4-yloxy]-quinoline
CID 10367826
7-[6-(2-Benzyloxy-4-trifluoromethyl-phenyl)-pyrimidin-4-yloxy]-quinoline
CID 11754599
7-{6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yloxy}quinoline-3-carbaldehyde
CID 21865045
Methyl 7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline-3-carboxylate
CID 21865163
7-[6-(4-Trifluoromethoxy-phenyl)-pyrimidin-4-yloxy]-quinoline
CID 21865165
7-[6-(2-Methoxymethoxy-4-trifluoromethyl-phenyl)-pyrimidin-4-yloxy]-quinoline
CID 21865169
7-{6-[2-(2-Morpholin-4-yl-ethoxy)-4-trifluoromethyl-phenyl]-pyrimidin-4-yloxy}-quinoline
CID 21865295

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxy-2-methoxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one?
The IUPAC name of 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxy-2-methoxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one (CID 165083404) is 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxy-2-methoxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one.
What is the SMILES notation for 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxy-2-methoxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one?
The canonical SMILES for 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxy-2-methoxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one is COc1cc(Oc2ncnc3cc(N(C)C)ccc23)ccc1CC(=O)CCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxy-2-methoxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one?
The InChIKey is VUWIVWYMBBMQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-34(2)19-7-10-22-23(13-19)32-16-33-26(22)37-21-9-6-18(24(14-21)36-3)12-20(35)8-4-17-5-11-25(31-15-17)27(28,29)30/h5-7,9-11,13-16H,4,8,12H2,1-3H3.
What are the key properties of 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxy-2-methoxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one?
1-[4-[7-(dimethylamino)quinazolin-4-yl]oxy-2-methoxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one has a molecular weight of 510.52 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxy-2-methoxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one is sourced from PubChem (CID 165083404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).