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

C28H30FN5O4 — CID 177208885

IUPAC(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide;hydrate
SMILESCCOc1cc2ncnc(Nc3ccc(Oc4ccc(F)cc4)cc3)c2cc1NC(=O)/C=C/CN(C)C.O
InChIInChI=1S/C28H28FN5O3.H2O/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);1H2/b6-5+;
InChIKeyIFYKCFLIAZBZMN-IPZCTEOASA-N
MW519.58 g/mol
LogP4.94
Rot. Bonds10

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

(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide;hydrate (PubChem CID 177208885) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide;hydrate.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide;hydrate
PubChem CID177208885
Molecular FormulaC28H30FN5O4
Molecular Weight519.58 g/mol
Exact Mass519.23
IUPAC Name(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide;hydrate
SMILESCCOc1cc2ncnc(Nc3ccc(Oc4ccc(F)cc4)cc3)c2cc1NC(=O)/C=C/CN(C)C.O
InChIInChI=1S/C28H28FN5O3.H2O/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);1H2/b6-5+;
InChIKeyIFYKCFLIAZBZMN-IPZCTEOASA-N
XLogP4.94
TPSA120.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide
CID 177208886
(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;hydrate?
The IUPAC name of (E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide;hydrate (CID 177208885) is (E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide;hydrate.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide;hydrate?
The canonical SMILES for (E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide;hydrate is CCOc1cc2ncnc(Nc3ccc(Oc4ccc(F)cc4)cc3)c2cc1NC(=O)/C=C/CN(C)C.O.
What is the InChIKey of (E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide;hydrate?
The InChIKey is IFYKCFLIAZBZMN-IPZCTEOASA-N. The full InChI is InChI=1S/C28H28FN5O3.H2O/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);1H2/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;hydrate?
(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide;hydrate has a molecular weight of 519.58 g/mol, XLogP of 4.94, 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;hydrate is sourced from PubChem (CID 177208885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).