4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile

C31H34ClN7O2S — CID 24778086

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(N4CCCCC4)c(OCCN4CCOCC4)cc23)cc1Cl
InChIInChI=1S/C31H34ClN7O2S/c1-37-10-7-34-31(37)42-29-6-5-23(17-25(29)32)36-30-22(20-33)21-35-26-19-27(39-8-3-2-4-9-39)28(18-24(26)30)41-16-13-38-11-14-40-15-12-38/h5-7,10,17-19,21H,2-4,8-9,11-16H2,1H3,(H,35,36)
InChIKeyBYKYQRNKROLCRQ-UHFFFAOYSA-N
MW604.18 g/mol
LogP6.09
Rot. Bonds9

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile (PubChem CID 24778086) has the molecular formula C31H34ClN7O2S and a molecular weight of 604.18 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile
PubChem CID24778086
Molecular FormulaC31H34ClN7O2S
Molecular Weight604.18 g/mol
Exact Mass603.22
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(N4CCCCC4)c(OCCN4CCOCC4)cc23)cc1Cl
InChIInChI=1S/C31H34ClN7O2S/c1-37-10-7-34-31(37)42-29-6-5-23(17-25(29)32)36-30-22(20-33)21-35-26-19-27(39-8-3-2-4-9-39)28(18-24(26)30)41-16-13-38-11-14-40-15-12-38/h5-7,10,17-19,21H,2-4,8-9,11-16H2,1H3,(H,35,36)
InChIKeyBYKYQRNKROLCRQ-UHFFFAOYSA-N
XLogP6.09
TPSA91.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.18
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile
CID 101452325
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-[(4-methylpiperazin-1-yl)methoxy]-7-pyrrolidin-1-ylquinoline-3-carbonitrile
CID 101452342
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-thiomorpholin-4-yl-6-(3-thiomorpholin-4-ylpropoxy)quinoline-3-carbonitrile
CID 24777707
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 25218822
6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile
CID 101452323
2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile
CID 134594410
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
CID 23438055
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoro-6-(thiomorpholin-4-ylmethoxy)quinoline-3-carbonitrile
CID 101452329
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile
CID 23438112
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile
CID 23438005
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile
CID 91299551
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile
CID 23438212

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile (CID 24778086) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile is Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(N4CCCCC4)c(OCCN4CCOCC4)cc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile?
The InChIKey is BYKYQRNKROLCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7O2S/c1-37-10-7-34-31(37)42-29-6-5-23(17-25(29)32)36-30-22(20-33)21-35-26-19-27(39-8-3-2-4-9-39)28(18-24(26)30)41-16-13-38-11-14-40-15-12-38/h5-7,10,17-19,21H,2-4,8-9,11-16H2,1H3,(H,35,36).
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile has a molecular weight of 604.18 g/mol, XLogP of 6.09, 9 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-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile is sourced from PubChem (CID 24778086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).