(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide

C28H28FN5O3 — CID 177208886

IUPAC(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc(Oc4ccc(F)cc4)cc3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C28H28FN5O3/c1-4-36-26-17-24-23(16-25(26)33-27(35)6-5-15-34(2)3)28(31-18-30-24)32-20-9-13-22(14-10-20)37-21-11-7-19(29)8-12-21/h5-14,16-18H,4,15H2,1-3H3,(H,33,35)(H,30,31,32)/b6-5+
InChIKeyIJFYKFAMDCLBKY-AATRIKPKSA-N
MW501.56 g/mol
LogP5.76
Rot. Bonds10

About (E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide

(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide (PubChem CID 177208886) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide
PubChem CID177208886
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Name(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc(Oc4ccc(F)cc4)cc3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C28H28FN5O3/c1-4-36-26-17-24-23(16-25(26)33-27(35)6-5-15-34(2)3)28(31-18-30-24)32-20-9-13-22(14-10-20)37-21-11-7-19(29)8-12-21/h5-14,16-18H,4,15H2,1-3H3,(H,33,35)(H,30,31,32)/b6-5+
InChIKeyIJFYKFAMDCLBKY-AATRIKPKSA-N
XLogP5.76
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide with MolForge

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Related Compounds

(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide;hydrate
CID 177208885
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane
CID 142934033
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205525
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[4-hydroxybutyl(methyl)amino]but-2-enamide
CID 148753517
(E)-N-[4-[3-chloro-4-[(1-deuterio-2H-pyridin-6-yl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 87355630
(E)-4-(dimethylamino)-N-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]but-2-enamide
CID 146295067
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 118900255
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 23159418
(E)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide
CID 122191935
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(1-methoxypropan-2-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 129239937
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(2S)-1-methoxypropan-2-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 118900306
(E)-4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide
CID 168968381

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide (CID 177208886) is (E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide is CCOc1cc2ncnc(Nc3ccc(Oc4ccc(F)cc4)cc3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide?
The InChIKey is IJFYKFAMDCLBKY-AATRIKPKSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-4-36-26-17-24-23(16-25(26)33-27(35)6-5-15-34(2)3)28(31-18-30-24)32-20-9-13-22(14-10-20)37-21-11-7-19(29)8-12-21/h5-14,16-18H,4,15H2,1-3H3,(H,33,35)(H,30,31,32)/b6-5+.
What are the key properties of (E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide has a molecular weight of 501.56 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 177208886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).