7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile

C25H28Cl2N6O3 — CID 154688469

IUPAC7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(N)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C25H28Cl2N6O3/c1-34-22-13-21(18(26)11-19(22)27)31-25-16(14-28)15-30-20-12-24(23(35-2)10-17(20)25)36-9-3-4-32-5-7-33(29)8-6-32/h10-13,15H,3-9,29H2,1-2H3,(H,30,31)
InChIKeyXANFHWVIYHRLPR-UHFFFAOYSA-N
MW531.44 g/mol
LogP4.43
Rot. Bonds9

About 7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile

7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile (PubChem CID 154688469) has the molecular formula C25H28Cl2N6O3 and a molecular weight of 531.44 g/mol. Its IUPAC name is 7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
PubChem CID154688469
Molecular FormulaC25H28Cl2N6O3
Molecular Weight531.44 g/mol
Exact Mass530.16
IUPAC Name7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(N)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C25H28Cl2N6O3/c1-34-22-13-21(18(26)11-19(22)27)31-25-16(14-28)15-30-20-12-24(23(35-2)10-17(20)25)36-9-3-4-32-5-7-33(29)8-6-32/h10-13,15H,3-9,29H2,1-2H3,(H,30,31)
InChIKeyXANFHWVIYHRLPR-UHFFFAOYSA-N
XLogP4.43
TPSA108.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-nitrosopiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 171379934
7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 123353832
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinoline-3-carbonitrile
CID 137421535
2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate
CID 142167880
4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 118680025
4-(2,4-dichloro-5-hydroxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
CID 58741108
ethyl 1-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperidine-4-carboxylate
CID 11678731
4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 72695380
7-[3-[4-[4-(5-chloro-1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 130300666
4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[6-(2-ethoxyethoxy)hexanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
CID 155449465
tert-butyl 7-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 72695181
4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
CID 130339916

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile (CID 154688469) is 7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(N)CC4)c(OC)cc23)c(Cl)cc1Cl.
What is the InChIKey of 7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile?
The InChIKey is XANFHWVIYHRLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N6O3/c1-34-22-13-21(18(26)11-19(22)27)31-25-16(14-28)15-30-20-12-24(23(35-2)10-17(20)25)36-9-3-4-32-5-7-33(29)8-6-32/h10-13,15H,3-9,29H2,1-2H3,(H,30,31).
What are the key properties of 7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile?
7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile has a molecular weight of 531.44 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 154688469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).