(E)-4-bromo-N-[4-(2-fluoro-3-methylanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]but-2-enamide

C24H26BrFN4O3 — CID 145347200

IUPAC(E)-4-bromo-N-[4-(2-fluoro-3-methylanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]but-2-enamide
SMILESCc1cccc(Nc2ncnc3cc(OCCOC(C)C)c(NC(=O)/C=C/CBr)cc23)c1F
InChIInChI=1S/C24H26BrFN4O3/c1-15(2)32-10-11-33-21-13-19-17(12-20(21)29-22(31)8-5-9-25)24(28-14-27-19)30-18-7-4-6-16(3)23(18)26/h4-8,12-15H,9-11H2,1-3H3,(H,29,31)(H,27,28,30)/b8-5+
InChIKeySKGLUQHHJISTHT-VMPITWQZSA-N
MW517.40 g/mol
LogP5.51
Rot. Bonds10

About (E)-4-bromo-N-[4-(2-fluoro-3-methylanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]but-2-enamide

(E)-4-bromo-N-[4-(2-fluoro-3-methylanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]but-2-enamide (PubChem CID 145347200) has the molecular formula C24H26BrFN4O3 and a molecular weight of 517.40 g/mol. Its IUPAC name is (E)-4-bromo-N-[4-(2-fluoro-3-methylanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-bromo-N-[4-(2-fluoro-3-methylanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]but-2-enamide
PubChem CID145347200
Molecular FormulaC24H26BrFN4O3
Molecular Weight517.40 g/mol
Exact Mass516.12
IUPAC Name(E)-4-bromo-N-[4-(2-fluoro-3-methylanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]but-2-enamide
SMILESCc1cccc(Nc2ncnc3cc(OCCOC(C)C)c(NC(=O)/C=C/CBr)cc23)c1F
InChIInChI=1S/C24H26BrFN4O3/c1-15(2)32-10-11-33-21-13-19-17(12-20(21)29-22(31)8-5-9-25)24(28-14-27-19)30-18-7-4-6-16(3)23(18)26/h4-8,12-15H,9-11H2,1-3H3,(H,29,31)(H,27,28,30)/b8-5+
InChIKeySKGLUQHHJISTHT-VMPITWQZSA-N
XLogP5.51
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.40
LogP ≤ 55.51
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-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide
CID 130205671
(E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205532
(E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 22269894
(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-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205675
N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 16679053
4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine
CID 145347225
(E)-4-bromo-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide
CID 169230655
(E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-N',N'-dimethylbut-2-enehydrazide
CID 130205844
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 140958194
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 118900255
ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 67024464

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-N-[4-(2-fluoro-3-methylanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]but-2-enamide?
The IUPAC name of (E)-4-bromo-N-[4-(2-fluoro-3-methylanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]but-2-enamide (CID 145347200) is (E)-4-bromo-N-[4-(2-fluoro-3-methylanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-4-bromo-N-[4-(2-fluoro-3-methylanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]but-2-enamide?
The canonical SMILES for (E)-4-bromo-N-[4-(2-fluoro-3-methylanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]but-2-enamide is Cc1cccc(Nc2ncnc3cc(OCCOC(C)C)c(NC(=O)/C=C/CBr)cc23)c1F.
What is the InChIKey of (E)-4-bromo-N-[4-(2-fluoro-3-methylanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]but-2-enamide?
The InChIKey is SKGLUQHHJISTHT-VMPITWQZSA-N. The full InChI is InChI=1S/C24H26BrFN4O3/c1-15(2)32-10-11-33-21-13-19-17(12-20(21)29-22(31)8-5-9-25)24(28-14-27-19)30-18-7-4-6-16(3)23(18)26/h4-8,12-15H,9-11H2,1-3H3,(H,29,31)(H,27,28,30)/b8-5+.
What are the key properties of (E)-4-bromo-N-[4-(2-fluoro-3-methylanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]but-2-enamide?
(E)-4-bromo-N-[4-(2-fluoro-3-methylanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]but-2-enamide has a molecular weight of 517.40 g/mol, XLogP of 5.51, 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-(2-fluoro-3-methylanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 145347200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).