4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]-2,6-dichlorophenol;trihydrochloride

C26H28Cl5N5O3S — CID 140615058

IUPAC4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]-2,6-dichlorophenol;trihydrochloride
SMILESCS(=O)(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCCC(N)C2)nc1.Cl.Cl.Cl
InChIInChI=1S/C26H25Cl2N5O3S.3ClH/c1-37(35,36)23-13-30-22-6-4-15(16-10-20(27)26(34)21(28)11-16)9-19(22)25(23)32-18-5-7-24(31-12-18)33-8-2-3-17(29)14-33;;;/h4-7,9-13,17,34H,2-3,8,14,29H2,1H3,(H,30,32);3*1H
InChIKeyZKKWWENJDKHXHN-UHFFFAOYSA-N
MW667.87 g/mol
LogP6.65
Rot. Bonds5

About 4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]-2,6-dichlorophenol;trihydrochloride

4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]-2,6-dichlorophenol;trihydrochloride (PubChem CID 140615058) has the molecular formula C26H28Cl5N5O3S and a molecular weight of 667.87 g/mol. Its IUPAC name is 4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]-2,6-dichlorophenol;trihydrochloride.

Molecular Properties

Compound Name4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]-2,6-dichlorophenol;trihydrochloride
PubChem CID140615058
Molecular FormulaC26H28Cl5N5O3S
Molecular Weight667.87 g/mol
Exact Mass665.04
IUPAC Name4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]-2,6-dichlorophenol;trihydrochloride
SMILESCS(=O)(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCCC(N)C2)nc1.Cl.Cl.Cl
InChIInChI=1S/C26H25Cl2N5O3S.3ClH/c1-37(35,36)23-13-30-22-6-4-15(16-10-20(27)26(34)21(28)11-16)9-19(22)25(23)32-18-5-7-24(31-12-18)33-8-2-3-17(29)14-33;;;/h4-7,9-13,17,34H,2-3,8,14,29H2,1H3,(H,30,32);3*1H
InChIKeyZKKWWENJDKHXHN-UHFFFAOYSA-N
XLogP6.65
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.87
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

CID 173470274
CID 173470274
1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one
CID 86692981
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride
CID 86692972
2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol
CID 118659041
2-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]acetaldehyde
CID 87121052
2,6-dichloro-4-[4-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]phenol
CID 123149229
2-chloro-4-[4-[(1-cyclooctylpyrazol-4-yl)amino]-3-methylsulfonylquinolin-6-yl]-6-fluorophenol
CID 123403263
2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol
CID 66715947
1,2,2-tris[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde;hydrochloride
CID 142767061
1-[4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-3-yl]-2,2,3-trichloropropan-1-one
CID 136927215
1,2,2-tris[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde
CID 142767062
2,4-bis[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-3-yl]pentan-3-one
CID 175278654

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]-2,6-dichlorophenol;trihydrochloride?
The IUPAC name of 4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]-2,6-dichlorophenol;trihydrochloride (CID 140615058) is 4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]-2,6-dichlorophenol;trihydrochloride.
What is the SMILES notation for 4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]-2,6-dichlorophenol;trihydrochloride?
The canonical SMILES for 4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]-2,6-dichlorophenol;trihydrochloride is CS(=O)(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCCC(N)C2)nc1.Cl.Cl.Cl.
What is the InChIKey of 4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]-2,6-dichlorophenol;trihydrochloride?
The InChIKey is ZKKWWENJDKHXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O3S.3ClH/c1-37(35,36)23-13-30-22-6-4-15(16-10-20(27)26(34)21(28)11-16)9-19(22)25(23)32-18-5-7-24(31-12-18)33-8-2-3-17(29)14-33;;;/h4-7,9-13,17,34H,2-3,8,14,29H2,1H3,(H,30,32);3*1H.
What are the key properties of 4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]-2,6-dichlorophenol;trihydrochloride?
4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]-2,6-dichlorophenol;trihydrochloride has a molecular weight of 667.87 g/mol, XLogP of 6.65, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]-2,6-dichlorophenol;trihydrochloride is sourced from PubChem (CID 140615058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).