(E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide

C26H28BrN5O3 — CID 11649536

IUPAC(E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN(C)CCOC
InChIInChI=1S/C26H28BrN5O3/c1-4-35-24-15-22-21(14-23(24)31-25(33)9-6-10-32(2)11-12-34-3)26(18(16-28)17-29-22)30-20-8-5-7-19(27)13-20/h5-9,13-15,17H,4,10-12H2,1-3H3,(H,29,30)(H,31,33)/b9-6+
InChIKeyKGQPKURDOPATNA-RMKNXTFCSA-N
MW538.45 g/mol
LogP5.08
Rot. Bonds11

About (E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide

(E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide (PubChem CID 11649536) has the molecular formula C26H28BrN5O3 and a molecular weight of 538.45 g/mol. Its IUPAC name is (E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide
PubChem CID11649536
Molecular FormulaC26H28BrN5O3
Molecular Weight538.45 g/mol
Exact Mass537.14
IUPAC Name(E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN(C)CCOC
InChIInChI=1S/C26H28BrN5O3/c1-4-35-24-15-22-21(14-23(24)31-25(33)9-6-10-32(2)11-12-34-3)26(18(16-28)17-29-22)30-20-8-5-7-19(27)13-20/h5-9,13-15,17H,4,10-12H2,1-3H3,(H,29,30)(H,31,33)/b9-6+
InChIKeyKGQPKURDOPATNA-RMKNXTFCSA-N
XLogP5.08
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.45
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[(E)-4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 22270208
N-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide
CID 54274159
(Z)-but-2-enedioic acid;N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide;hydrate
CID 175061785
(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide
CID 129199353
ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54365575
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 6445562
(E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 11294236
ethyl 2-[3-[[4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 67024648
N-[4-[4-[benzyl(methyl)amino]-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 85426472
(E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 11102890
(E)-N-[3-cyano-7-ethoxy-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide
CID 50939584
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane
CID 143981785

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide?
The IUPAC name of (E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide (CID 11649536) is (E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN(C)CCOC.
What is the InChIKey of (E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide?
The InChIKey is KGQPKURDOPATNA-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H28BrN5O3/c1-4-35-24-15-22-21(14-23(24)31-25(33)9-6-10-32(2)11-12-34-3)26(18(16-28)17-29-22)30-20-8-5-7-19(27)13-20/h5-9,13-15,17H,4,10-12H2,1-3H3,(H,29,30)(H,31,33)/b9-6+.
What are the key properties of (E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide?
(E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide has a molecular weight of 538.45 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide is sourced from PubChem (CID 11649536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).