4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile

C28H29ClN6O3S — CID 10303277

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C28H29ClN6O3S/c1-34-8-6-31-28(34)39-26-5-4-20(14-22(26)29)33-27-19(17-30)18-32-23-16-25(24(36-2)15-21(23)27)38-11-3-7-35-9-12-37-13-10-35/h4-6,8,14-16,18H,3,7,9-13H2,1-2H3,(H,32,33)
InChIKeyQSENMPAGYMUVDE-UHFFFAOYSA-N
MW565.10 g/mol
LogP5.50
Rot. Bonds10

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile (PubChem CID 10303277) has the molecular formula C28H29ClN6O3S and a molecular weight of 565.10 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
PubChem CID10303277
Molecular FormulaC28H29ClN6O3S
Molecular Weight565.10 g/mol
Exact Mass564.17
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C28H29ClN6O3S/c1-34-8-6-31-28(34)39-26-5-4-20(14-22(26)29)33-27-19(17-30)18-32-23-16-25(24(36-2)15-21(23)27)38-11-3-7-35-9-12-37-13-10-35/h4-6,8,14-16,18H,3,7,9-13H2,1-2H3,(H,32,33)
InChIKeyQSENMPAGYMUVDE-UHFFFAOYSA-N
XLogP5.50
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.10
LogP ≤ 55.50
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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Related Compounds

Balamapimod
CID 11478684
Anilinoquinazoline deriv. 27
CID 5329025
4-[3-Chloro-4-(1-methyl-2-imidazolylthio)phenylamino]-6,7-dimethoxy-3-quinolinecarbonitrile
CID 10297734
4-[3-chloro-4-(1-methyl-1H-imidazol-2-ylsulfanyl)-phenylamino]-7-{[3-(dimethyl)aminopropyl]-methylamino}-6-methoxyquinoline-3-carbonitrile
CID 10392387
4-({3-chloro-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}amino)-6-methoxy-7-(4-methylpiperazin-1-yl)quinoline-3-carbonitrile
CID 10414315
4-[3-chloro-4-(1-methyl-1H-imidazol-2-ylsulfanyl)-phenylamino]-7-{[3-(dimethylamino)propyl]amino}-6-methoxyquinoline-3-carbonitrile
CID 10459386
6-methoxy-4-({4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}amino)-7-[3-(morpholin-4-yl)propoxy]quinoline-3-carbonitrile
CID 21704852
4-({3-Chloro-4-[(1-ethyl-4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]phenyl}amino)-7-[3-(4-ethyl-1-piperazinyl)propoxy]-6-methoxy-3-quinolinecarbonitrile
CID 24825716
4-[[3-Chloro-4-(1-Methylimidazol-2-Yl)sulfanyl-Phenyl]amino]-7-[3-(2-Hydroxyethyl-Methyl-Amino)propoxy]-6-Methoxy-Quinoline-3-Carbonitrile
CID 25113180
4-({3-chloro-4-[(1,4,5-trimethyl-1H-imidazol-2-yl)sulfanyl]phenyl}amino)-7-{[3-(dimethylamino)propyl]amino}-6-methoxyquinoline-3-carbonitrile
CID 25218793
4-({4-[(1-benzyl-4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-3-chlorophenyl}amino)-7-{[3-(dimethylamino)propyl]amino}-6-methoxyquinoline-3-carbonitrile
CID 25218794
4-({3-chloro-4-[(1-ethyl-4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]phenyl}amino)-7-{[3-(dimethylamino)propyl]amino}-6-methoxyquinoline-3-carbonitrile
CID 25218796

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile (CID 10303277) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile is COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The InChIKey is QSENMPAGYMUVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O3S/c1-34-8-6-31-28(34)39-26-5-4-20(14-22(26)29)33-27-19(17-30)18-32-23-16-25(24(36-2)15-21(23)27)38-11-3-7-35-9-12-37-13-10-35/h4-6,8,14-16,18H,3,7,9-13H2,1-2H3,(H,32,33).
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile has a molecular weight of 565.10 g/mol, XLogP of 5.50, 10 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-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 10303277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).