4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile

C33H40ClN7O2S — CID 24825716

IUPAC4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
SMILESCCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4ccc(Sc5nc(C)c(C)n5CC)c(Cl)c4)c3cc2OC)CC1
InChIInChI=1S/C33H40ClN7O2S/c1-6-39-12-14-40(15-13-39)11-8-16-43-30-19-28-26(18-29(30)42-5)32(24(20-35)21-36-28)38-25-9-10-31(27(34)17-25)44-33-37-22(3)23(4)41(33)7-2/h9-10,17-19,21H,6-8,11-16H2,1-5H3,(H,36,38)
InChIKeyJHXINQXFXGCUKE-UHFFFAOYSA-N
MW634.25 g/mol
LogP6.90
Rot. Bonds12

About 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile

4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile (PubChem CID 24825716) has the molecular formula C33H40ClN7O2S and a molecular weight of 634.25 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
PubChem CID24825716
Molecular FormulaC33H40ClN7O2S
Molecular Weight634.25 g/mol
Exact Mass633.27
IUPAC Name4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
SMILESCCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4ccc(Sc5nc(C)c(C)n5CC)c(Cl)c4)c3cc2OC)CC1
InChIInChI=1S/C33H40ClN7O2S/c1-6-39-12-14-40(15-13-39)11-8-16-43-30-19-28-26(18-29(30)42-5)32(24(20-35)21-36-28)38-25-9-10-31(27(34)17-25)44-33-37-22(3)23(4)41(33)7-2/h9-10,17-19,21H,6-8,11-16H2,1-5H3,(H,36,38)
InChIKeyJHXINQXFXGCUKE-UHFFFAOYSA-N
XLogP6.90
TPSA91.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.25
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile (CID 24825716) is 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile is CCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4ccc(Sc5nc(C)c(C)n5CC)c(Cl)c4)c3cc2OC)CC1.
What is the InChIKey of 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile?
The InChIKey is JHXINQXFXGCUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN7O2S/c1-6-39-12-14-40(15-13-39)11-8-16-43-30-19-28-26(18-29(30)42-5)32(24(20-35)21-36-28)38-25-9-10-31(27(34)17-25)44-33-37-22(3)23(4)41(33)7-2/h9-10,17-19,21H,6-8,11-16H2,1-5H3,(H,36,38).
What are the key properties of 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile?
4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 634.25 g/mol, XLogP of 6.90, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 24825716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).