4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propyl-methylamino]-6-methoxyquinoline-3-carbonitrile

C27H30ClN7OS — CID 10392387

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propyl-methylamino]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1N(C)CCCN(C)C
InChIInChI=1S/C27H30ClN7OS/c1-33(2)10-6-11-34(3)23-15-22-20(14-24(23)36-5)26(18(16-29)17-31-22)32-19-7-8-25(21(28)13-19)37-27-30-9-12-35(27)4/h7-9,12-15,17H,6,10-11H2,1-5H3,(H,31,32)
InChIKeyHNQAZVSIDPRVTH-UHFFFAOYSA-N
MW536.11 g/mol
LogP5.78
Rot. Bonds10

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propyl-methylamino]-6-methoxyquinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propyl-methylamino]-6-methoxyquinoline-3-carbonitrile (PubChem CID 10392387) has the molecular formula C27H30ClN7OS and a molecular weight of 536.11 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propyl-methylamino]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propyl-methylamino]-6-methoxyquinoline-3-carbonitrile
PubChem CID10392387
Molecular FormulaC27H30ClN7OS
Molecular Weight536.11 g/mol
Exact Mass535.19
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propyl-methylamino]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1N(C)CCCN(C)C
InChIInChI=1S/C27H30ClN7OS/c1-33(2)10-6-11-34(3)23-15-22-20(14-24(23)36-5)26(18(16-29)17-31-22)32-19-7-8-25(21(28)13-19)37-27-30-9-12-35(27)4/h7-9,12-15,17H,6,10-11H2,1-5H3,(H,31,32)
InChIKeyHNQAZVSIDPRVTH-UHFFFAOYSA-N
XLogP5.78
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.11
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Balamapimod
CID 11478684
4-({3-chloro-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}amino)-6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinoline-3-carbonitrile
CID 10303277
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-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
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
4-({3-bromo-4-[(1,4,5-trimethyl-1H-imidazol-2-yl)sulfanyl]phenyl}amino)-7-{[3-(dimethylamino)propyl]amino}-6-methoxyquinoline-3-carbonitrile
CID 25218797
7-{[3-(dimethylamino)propyl]amino}-6-methoxy-4-({4-[(1,4,5-trimethyl-1H-imidazol-2-yl)sulfanyl]phenyl}amino)quinoline-3-carbonitrile
CID 25218798

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propyl-methylamino]-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propyl-methylamino]-6-methoxyquinoline-3-carbonitrile (CID 10392387) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propyl-methylamino]-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propyl-methylamino]-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propyl-methylamino]-6-methoxyquinoline-3-carbonitrile is COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1N(C)CCCN(C)C.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propyl-methylamino]-6-methoxyquinoline-3-carbonitrile?
The InChIKey is HNQAZVSIDPRVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7OS/c1-33(2)10-6-11-34(3)23-15-22-20(14-24(23)36-5)26(18(16-29)17-31-22)32-19-7-8-25(21(28)13-19)37-27-30-9-12-35(27)4/h7-9,12-15,17H,6,10-11H2,1-5H3,(H,31,32).
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propyl-methylamino]-6-methoxyquinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propyl-methylamino]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 536.11 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propyl-methylamino]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 10392387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).