2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate

C26H28Cl2N5O3- — CID 142167880

IUPAC2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate
SMILESCCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4cc([O-])c(Cl)cc4Cl)c3cc2OC)CC1
InChIInChI=1S/C26H29Cl2N5O3/c1-3-32-6-8-33(9-7-32)5-4-10-36-25-14-21-18(11-24(25)35-2)26(17(15-29)16-30-21)31-22-13-23(34)20(28)12-19(22)27/h11-14,16,34H,3-10H2,1-2H3,(H,30,31)/p-1
InChIKeyMPSFSVDXZNCRMH-UHFFFAOYSA-M
MW529.45 g/mol
LogP4.65
Rot. Bonds9

About 2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate

2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate (PubChem CID 142167880) has the molecular formula C26H28Cl2N5O3- and a molecular weight of 529.45 g/mol. Its IUPAC name is 2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate.

Molecular Properties

Compound Name2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate
PubChem CID142167880
Molecular FormulaC26H28Cl2N5O3-
Molecular Weight529.45 g/mol
Exact Mass528.16
IUPAC Name2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate
SMILESCCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4cc([O-])c(Cl)cc4Cl)c3cc2OC)CC1
InChIInChI=1S/C26H29Cl2N5O3/c1-3-32-6-8-33(9-7-32)5-4-10-36-25-14-21-18(11-24(25)35-2)26(17(15-29)16-30-21)31-22-13-23(34)20(28)12-19(22)27/h11-14,16,34H,3-10H2,1-2H3,(H,30,31)/p-1
InChIKeyMPSFSVDXZNCRMH-UHFFFAOYSA-M
XLogP4.65
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.45
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinoline-3-carbonitrile
CID 137421535
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-hydroxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
CID 58741108
7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 123353832
4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 118680025
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
4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[6-(2-ethoxyethoxy)hexanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
CID 155449465
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-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 25218822
4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 10323578

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate?
The IUPAC name of 2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate (CID 142167880) is 2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate.
What is the SMILES notation for 2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate?
The canonical SMILES for 2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate is CCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4cc([O-])c(Cl)cc4Cl)c3cc2OC)CC1.
What is the InChIKey of 2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate?
The InChIKey is MPSFSVDXZNCRMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29Cl2N5O3/c1-3-32-6-8-33(9-7-32)5-4-10-36-25-14-21-18(11-24(25)35-2)26(17(15-29)16-30-21)31-22-13-23(34)20(28)12-19(22)27/h11-14,16,34H,3-10H2,1-2H3,(H,30,31)/p-1.
What are the key properties of 2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate?
2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate has a molecular weight of 529.45 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate is sourced from PubChem (CID 142167880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).