(E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide

C21H17BrClF3N4O3 — CID 130205671

IUPAC(E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide
SMILESO=C(/C=C/CBr)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC(F)F
InChIInChI=1S/C21H17BrClF3N4O3/c22-6-2-5-18(31)29-16-9-12-15(10-17(16)32-7-8-33-21(25)26)27-11-28-20(12)30-14-4-1-3-13(23)19(14)24/h1-5,9-11,21H,6-8H2,(H,29,31)(H,27,28,30)/b5-2+
InChIKeyJYCBNZWLLOLHGV-GORDUTHDSA-N
MW545.74 g/mol
LogP5.67
Rot. Bonds10

About (E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide

(E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide (PubChem CID 130205671) has the molecular formula C21H17BrClF3N4O3 and a molecular weight of 545.74 g/mol. Its IUPAC name is (E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide
PubChem CID130205671
Molecular FormulaC21H17BrClF3N4O3
Molecular Weight545.74 g/mol
Exact Mass544.01
IUPAC Name(E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide
SMILESO=C(/C=C/CBr)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC(F)F
InChIInChI=1S/C21H17BrClF3N4O3/c22-6-2-5-18(31)29-16-9-12-15(10-17(16)32-7-8-33-21(25)26)27-11-28-20(12)30-14-4-1-3-13(23)19(14)24/h1-5,9-11,21H,6-8H2,(H,29,31)(H,27,28,30)/b5-2+
InChIKeyJYCBNZWLLOLHGV-GORDUTHDSA-N
XLogP5.67
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.74
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-bromo-N-[4-(2-fluoro-3-methylanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]but-2-enamide
CID 145347200
(E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205532
4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine
CID 145347225
(E)-N-[4-(3-chloro-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205675
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205525
6-bromo-N-(3-chloro-2-fluorophenyl)-7-(difluoromethoxy)quinazolin-4-amine
CID 146246322
(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide
CID 69194881
4-N-(3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
CID 142692093
N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 78160628
(E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 22269894
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 140958194
(E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-N',N'-dimethylbut-2-enehydrazide
CID 130205844

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide?
The IUPAC name of (E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide (CID 130205671) is (E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide?
The canonical SMILES for (E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide is O=C(/C=C/CBr)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC(F)F.
What is the InChIKey of (E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide?
The InChIKey is JYCBNZWLLOLHGV-GORDUTHDSA-N. The full InChI is InChI=1S/C21H17BrClF3N4O3/c22-6-2-5-18(31)29-16-9-12-15(10-17(16)32-7-8-33-21(25)26)27-11-28-20(12)30-14-4-1-3-13(23)19(14)24/h1-5,9-11,21H,6-8H2,(H,29,31)(H,27,28,30)/b5-2+.
What are the key properties of (E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide?
(E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide has a molecular weight of 545.74 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 130205671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).