N-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide

C25H26BrN5O2 — CID 54274159

IUPACN-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide
SMILESCCN(CC)CC=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC
InChIInChI=1S/C25H26BrN5O2/c1-4-31(5-2)11-7-10-24(32)30-22-13-20-21(14-23(22)33-3)28-16-17(15-27)25(20)29-19-9-6-8-18(26)12-19/h6-10,12-14,16H,4-5,11H2,1-3H3,(H,28,29)(H,30,32)
InChIKeyRMFYQLUHNZPYCP-UHFFFAOYSA-N
MW508.42 g/mol
LogP5.46
Rot. Bonds9

About N-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide

N-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide (PubChem CID 54274159) has the molecular formula C25H26BrN5O2 and a molecular weight of 508.42 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide
PubChem CID54274159
Molecular FormulaC25H26BrN5O2
Molecular Weight508.42 g/mol
Exact Mass507.13
IUPAC NameN-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide
SMILESCCN(CC)CC=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC
InChIInChI=1S/C25H26BrN5O2/c1-4-31(5-2)11-7-10-24(32)30-22-13-20-21(14-23(22)33-3)28-16-17(15-27)25(20)29-19-9-6-8-18(26)12-19/h6-10,12-14,16H,4-5,11H2,1-3H3,(H,28,29)(H,30,32)
InChIKeyRMFYQLUHNZPYCP-UHFFFAOYSA-N
XLogP5.46
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.42
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)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
(E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide
CID 11649536
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
(E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 11102890
(Z)-but-2-enedioic acid;N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide;hydrate
CID 175061785
ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-ynyl]-methylamino]acetate
CID 22270171
ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54365575
N-[4-(3-chloro-4-imidazol-1-ylanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 69048220
7-cyclopentyloxy-6-[[(3E)-5-(diethylamino)penta-1,3-dien-2-yl]amino]-4-(3-ethenylanilino)quinoline-3-carbonitrile
CID 130458534
4-[bis(2-hydroxyethyl)amino]-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide
CID 123643501
(E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 22269894
(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide
CID 129199353

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide?
The IUPAC name of N-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide (CID 54274159) is N-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide.
What is the SMILES notation for N-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide?
The canonical SMILES for N-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide is CCN(CC)CC=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC.
What is the InChIKey of N-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide?
The InChIKey is RMFYQLUHNZPYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O2/c1-4-31(5-2)11-7-10-24(32)30-22-13-20-21(14-23(22)33-3)28-16-17(15-27)25(20)29-19-9-6-8-18(26)12-19/h6-10,12-14,16H,4-5,11H2,1-3H3,(H,28,29)(H,30,32).
What are the key properties of N-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide?
N-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide has a molecular weight of 508.42 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide is sourced from PubChem (CID 54274159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).