4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile

C25H23Cl2N5O2 — CID 90213024

IUPAC4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(C#CCN4CCNCC4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C25H23Cl2N5O2/c1-33-23-11-18-21(10-16(23)4-3-7-32-8-5-29-6-9-32)30-15-17(14-28)25(18)31-22-13-24(34-2)20(27)12-19(22)26/h10-13,15,29H,5-9H2,1-2H3,(H,30,31)
InChIKeyDCRZCBSZVNETAT-UHFFFAOYSA-N
MW496.40 g/mol
LogP4.43
Rot. Bonds5

About 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile (PubChem CID 90213024) has the molecular formula C25H23Cl2N5O2 and a molecular weight of 496.40 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile
PubChem CID90213024
Molecular FormulaC25H23Cl2N5O2
Molecular Weight496.40 g/mol
Exact Mass495.12
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(C#CCN4CCNCC4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C25H23Cl2N5O2/c1-33-23-11-18-21(10-16(23)4-3-7-32-8-5-29-6-9-32)30-15-17(14-28)25(18)31-22-13-24(34-2)20(27)12-19(22)26/h10-13,15,29H,5-9H2,1-2H3,(H,30,31)
InChIKeyDCRZCBSZVNETAT-UHFFFAOYSA-N
XLogP4.43
TPSA82.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 154688469
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile
CID 68921431
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-nitrosopiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 171379934
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinoline-3-carbonitrile
CID 137421535
4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethylquinoline-3-carbonitrile;4-(2,4-dichloro-5-methoxyanilino)-6-methyl-7-pent-1-ynylquinoline-3-carbonitrile;pent-1-yne;hydroiodide
CID 158620728
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-methyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-yl]quinoline-3-carbonitrile
CID 23438194
4-(2,4-dichloro-5-methoxyanilino)-7-(2-formyl-3-methylimidazol-4-yl)-6-methoxyquinoline-3-carbonitrile
CID 23437849
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-[5-(morpholin-4-ylmethyl)furan-3-yl]quinoline-3-carbonitrile
CID 11541124
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-1-(2-oxoethoxy)prop-1-en-2-yl]quinoline-3-carbonitrile;ethane
CID 143191495
4-(2,4-dichloro-5-methoxyanilino)-6-ethoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinoline-3-carbonitrile
CID 10346868
4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 72695380

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile (CID 90213024) is 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(C#CCN4CCNCC4)c(OC)cc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile?
The InChIKey is DCRZCBSZVNETAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O2/c1-33-23-11-18-21(10-16(23)4-3-7-32-8-5-29-6-9-32)30-15-17(14-28)25(18)31-22-13-24(34-2)20(27)12-19(22)26/h10-13,15,29H,5-9H2,1-2H3,(H,30,31).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile has a molecular weight of 496.40 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile is sourced from PubChem (CID 90213024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).