(E)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one

C26H19F4N3O3 — CID 155806889

IUPAC(E)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1cc2ncnc(Nc3ccc(C(=O)/C=C/c4ccc(C(F)(F)F)cc4F)cc3)c2cc1OC
InChIInChI=1S/C26H19F4N3O3/c1-35-23-12-19-21(13-24(23)36-2)31-14-32-25(19)33-18-8-4-16(5-9-18)22(34)10-6-15-3-7-17(11-20(15)27)26(28,29)30/h3-14H,1-2H3,(H,31,32,33)/b10-6+
InChIKeyIHQYYAOMDMYRRR-UXBLZVDNSA-N
MW497.45 g/mol
LogP6.44
Rot. Bonds7

About (E)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 155806889) has the molecular formula C26H19F4N3O3 and a molecular weight of 497.45 g/mol. Its IUPAC name is (E)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID155806889
Molecular FormulaC26H19F4N3O3
Molecular Weight497.45 g/mol
Exact Mass497.14
IUPAC Name(E)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1cc2ncnc(Nc3ccc(C(=O)/C=C/c4ccc(C(F)(F)F)cc4F)cc3)c2cc1OC
InChIInChI=1S/C26H19F4N3O3/c1-35-23-12-19-21(13-24(23)36-2)31-14-32-25(19)33-18-8-4-16(5-9-18)22(34)10-6-15-3-7-17(11-20(15)27)26(28,29)30/h3-14H,1-2H3,(H,31,32,33)/b10-6+
InChIKeyIHQYYAOMDMYRRR-UXBLZVDNSA-N
XLogP6.44
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.45
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3,5-dimethoxyphenyl)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one
CID 155811238
(E)-3-(3,4-dimethoxyphenyl)-1-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one
CID 127045057
tert-butyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419898
2-[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide
CID 163359995
6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 158022190
2-[7-methoxy-4-(3-methoxyanilino)quinazolin-6-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide
CID 163360022
6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 157251184
N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374
3-chloro-N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 162673382
ethyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 54587267
2-[3-(4-aminophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-chloro-6,7-dimethoxyquinazoline;2-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 161132283
(4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
CID 134271543

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 155806889) is (E)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one is COc1cc2ncnc(Nc3ccc(C(=O)/C=C/c4ccc(C(F)(F)F)cc4F)cc3)c2cc1OC.
What is the InChIKey of (E)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is IHQYYAOMDMYRRR-UXBLZVDNSA-N. The full InChI is InChI=1S/C26H19F4N3O3/c1-35-23-12-19-21(13-24(23)36-2)31-14-32-25(19)33-18-8-4-16(5-9-18)22(34)10-6-15-3-7-17(11-20(15)27)26(28,29)30/h3-14H,1-2H3,(H,31,32,33)/b10-6+.
What are the key properties of (E)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 497.45 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 155806889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).