1.0 2016-06-03 12:27:52 UTC 2026-08-22 06:28:38 UTC 4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methyl-1-piperazinyl)propoxy]-3-quinolinecarbonitrile SmallMolecule 4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methyl-1-piperazinyl)propoxy]-3-quinolinecarbonitrile belongs to the aminoquinolines and derivatives, a subclass of quinolines and derivatives within the organic compounds. With an average molecular weight of 530.45 g/mol, 4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methyl-1-piperazinyl)propoxy]-3-quinolinecarbonitrile is a heavy molecule. This compound has the chemical formula C26H29Cl2N5O3. The substance is identified as an antineoplastic agent and is found in or released from 22 recorded sources. These include aquatic systems and sediments such as groundwater, surface water, seawater, and freshwater, as well as drinking water and water supply sources including tap water, bottled water, and desalinated water. It is also detected in wastewater, sanitation, and biosolids, specifically in industrial wastewater, mine wastewater, wastewater treatment effluent, and unspecified wastewater. Additional sources include appliances, HVAC, and refrigerants such as water heaters and water coolers, as well as marine, shipping, and aquaculture sources including bilge water and ballast water. Recorded exposure routes for this compound include oral, inhalation, and touch. Biologically, the compound interacts with 11 recorded protein targets. It acts as an inhibitor of Proto-oncogene tyrosine-protein kinase Src (SRC), Tyrosine-protein kinase Lyn (LYN), Tyrosine-protein kinase ABL1, and Dual specificity mitogen-activated protein kinase kinase 1 (MAP2K1), along with 7 other proteins. PMT C26H29Cl2N5O3 530.446 529.164745233 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile bosutinib 380843-75-4 COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) UBPYILGKFZZVDX-UHFFFAOYSA-N Organic compounds Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives 4-aminoquinolines Alkyl aryl ethers Aminophenyl ethers Aminopyridines and derivatives Anisoles Aryl chlorides Azacyclic compounds Dichlorobenzenes Heteroaromatic compounds Hydrocarbon derivatives Methoxyanilines Methoxybenzenes N-methylpiperazines Nitriles Organochlorides Organopnictogen compounds Phenoxy compounds Secondary amines Trialkylamines 1,3-dichlorobenzene 1,4-diazinane 4-aminoquinoline Alkyl aryl ether Amine Aminophenyl ether Aminopyridine Aniline or substituted anilines Anisole Aromatic heteropolycyclic compound Aryl chloride Aryl halide Azacycle Benzenoid Carbonitrile Chlorobenzene Ether Halobenzene Heteroaromatic compound Hydrocarbon derivative Methoxyaniline Methoxybenzene Monocyclic benzene moiety N-alkylpiperazine N-methylpiperazine Nitrile Organic nitrogen compound Organic oxygen compound Organochloride Organohalogen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol ether Phenoxy compound Piperazine Pyridine Secondary amine Tertiary aliphatic amine Tertiary amine Aromatic heteropolycyclic compounds N-methylpiperazine aminoquinoline aromatic ether dichlorobenzene nitrile tertiary amino compound Detected and Not Quantified Bosutinib Inhibition of BCR-ABL Action Pathway SMP0031698 Bosutinib Drug Metabolism Action Pathway SMP0144058 logp 4.09 logp 4.87 ALOGPS logs -4.75 ALOGPS solubility 9.50e-03 g/l ALOGPS logp 4.09 ChemAxon pka_strongest_acidic 15.48 ChemAxon pka_strongest_basic 8.03 ChemAxon iupac 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile ChemAxon average_mass 530.446 ChemAxon mono_mass 529.164745233 ChemAxon smiles COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl ChemAxon formula C26H29Cl2N5O3 ChemAxon inchi InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) ChemAxon inchikey UBPYILGKFZZVDX-UHFFFAOYSA-N ChemAxon polar_surface_area 82.88 ChemAxon refractivity 142.12 ChemAxon polarizability 56.02 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 8 ChemAxon donor_count 1 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f722618a160> DB06616 5328940 4486102 BE0000014 BE0004315 BE0000838 BE0000870 BE0004744 BE0004745 BE0004384 BE0005539 BE0001424 BE0009385 BE0004041