(2S)-2-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-(piperidin-3-ylamino)-3-pyridinyl]amino]quinolin-3-yl]-cyclopropylamino]-4-methylsulfanylbutanoic acid

C33H36ClFN6O3S — CID 118658994

IUPAC(2S)-2-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-(piperidin-3-ylamino)-3-pyridinyl]amino]quinolin-3-yl]-cyclopropylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)N(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(NC2CCCNC2)nc1)C1CC1
InChIInChI=1S/C33H36ClFN6O3S/c1-45-12-10-28(33(43)44)41(23-6-7-23)29-18-37-27-8-4-19(20-14-25(34)32(42)26(35)15-20)13-24(27)31(29)40-22-5-9-30(38-17-22)39-21-3-2-11-36-16-21/h4-5,8-9,13-15,17-18,21,23,28,36,42H,2-3,6-7,10-12,16H2,1H3,(H,37,40)(H,38,39)(H,43,44)/t21?,28-/m0/s1
InChIKeyULRKHLGCGJOUKG-QVWGJOIVSA-N
MW651.21 g/mol
LogP6.88
Rot. Bonds12

About (2S)-2-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-(piperidin-3-ylamino)-3-pyridinyl]amino]quinolin-3-yl]-cyclopropylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-(piperidin-3-ylamino)-3-pyridinyl]amino]quinolin-3-yl]-cyclopropylamino]-4-methylsulfanylbutanoic acid (PubChem CID 118658994) has the molecular formula C33H36ClFN6O3S and a molecular weight of 651.21 g/mol. Its IUPAC name is (2S)-2-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-(piperidin-3-ylamino)-3-pyridinyl]amino]quinolin-3-yl]-cyclopropylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-(piperidin-3-ylamino)-3-pyridinyl]amino]quinolin-3-yl]-cyclopropylamino]-4-methylsulfanylbutanoic acid
PubChem CID118658994
Molecular FormulaC33H36ClFN6O3S
Molecular Weight651.21 g/mol
Exact Mass650.22
IUPAC Name(2S)-2-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-(piperidin-3-ylamino)-3-pyridinyl]amino]quinolin-3-yl]-cyclopropylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)N(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(NC2CCCNC2)nc1)C1CC1
InChIInChI=1S/C33H36ClFN6O3S/c1-45-12-10-28(33(43)44)41(23-6-7-23)29-18-37-27-8-4-19(20-14-25(34)32(42)26(35)15-20)13-24(27)31(29)40-22-5-9-30(38-17-22)39-21-3-2-11-36-16-21/h4-5,8-9,13-15,17-18,21,23,28,36,42H,2-3,6-7,10-12,16H2,1H3,(H,37,40)(H,38,39)(H,43,44)/t21?,28-/m0/s1
InChIKeyULRKHLGCGJOUKG-QVWGJOIVSA-N
XLogP6.88
TPSA122.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.21
LogP ≤ 56.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-(piperidin-3-ylamino)-3-pyridinyl]amino]quinolin-3-yl]-cyclopropylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[[2-(4-aminopiperidin-1-yl)pyrimidin-5-yl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylamino]-4-methylsulfanylbutanoic acid
CID 118658921
[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoylquinolin-4-yl]amino]-2-pyridinyl]-piperidin-3-ylcarbamic acid
CID 66715749
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-(cyclohexylamino)quinolin-3-yl]ethanone
CID 123548412
2-chloro-4-[4-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-ethylquinolin-6-yl]-6-fluorophenol
CID 118658953
[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone
CID 163617926
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
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-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one
CID 66715365
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane
CID 161417725
2-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]acetaldehyde
CID 87121052
2-chloro-4-[4-[(1-cyclooctylpyrazol-4-yl)amino]-3-methylsulfonylquinolin-6-yl]-6-fluorophenol
CID 123403263
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde
CID 87121195

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-(piperidin-3-ylamino)-3-pyridinyl]amino]quinolin-3-yl]-cyclopropylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-(piperidin-3-ylamino)-3-pyridinyl]amino]quinolin-3-yl]-cyclopropylamino]-4-methylsulfanylbutanoic acid (CID 118658994) is (2S)-2-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-(piperidin-3-ylamino)-3-pyridinyl]amino]quinolin-3-yl]-cyclopropylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-(piperidin-3-ylamino)-3-pyridinyl]amino]quinolin-3-yl]-cyclopropylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-(piperidin-3-ylamino)-3-pyridinyl]amino]quinolin-3-yl]-cyclopropylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](C(=O)O)N(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(NC2CCCNC2)nc1)C1CC1.
What is the InChIKey of (2S)-2-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-(piperidin-3-ylamino)-3-pyridinyl]amino]quinolin-3-yl]-cyclopropylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is ULRKHLGCGJOUKG-QVWGJOIVSA-N. The full InChI is InChI=1S/C33H36ClFN6O3S/c1-45-12-10-28(33(43)44)41(23-6-7-23)29-18-37-27-8-4-19(20-14-25(34)32(42)26(35)15-20)13-24(27)31(29)40-22-5-9-30(38-17-22)39-21-3-2-11-36-16-21/h4-5,8-9,13-15,17-18,21,23,28,36,42H,2-3,6-7,10-12,16H2,1H3,(H,37,40)(H,38,39)(H,43,44)/t21?,28-/m0/s1.
What are the key properties of (2S)-2-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-(piperidin-3-ylamino)-3-pyridinyl]amino]quinolin-3-yl]-cyclopropylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-(piperidin-3-ylamino)-3-pyridinyl]amino]quinolin-3-yl]-cyclopropylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 651.21 g/mol, XLogP of 6.88, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-(piperidin-3-ylamino)-3-pyridinyl]amino]quinolin-3-yl]-cyclopropylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 118658994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).