4-[(2,4-Dichloro-5-methoxyphenyl)amino]-7-{5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl}quinoline-3-carbonitrile

HCID 5330101

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)s4)ccc23)c(Cl)cc1Cl
InChIKey: JIHWYZNENLBYIH-UHFFFAOYSA-N
Molecular formula: C27H25Cl2N5OS
Average molar mass: 538.5 g/mol

Names & identifiers

Preferred name: 4-[(2,4-Dichloro-5-methoxyphenyl)amino]-7-{5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl}quinoline-3-carbonitrile
IUPAC: 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]quinoline-3-carbonitrile

Names & synonyms

7-thienyl-3-quinolinecarbonitrile 16BDBM6114CHEMBL219014SCHEMBL32152904-[(2,4-dichloro-5-methoxyphenyl)amino]-7-{5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl}quinoline-3-carbonitrile

Database identifiers

PubChem CID: 5330101
ChEMBL: CHEMBL219014
Nikkaji: J1.764.534J

Properties

Computed structural properties

XLogP: 6.3
Topological polar surface area: 92.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 6
Heavy atoms: 36
Formal charge: 0
Complexity: 777

Related reactions

1 records

New reaction record

HRID 96800As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

Compound notes

Loading…