(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

C32H35Cl2N7O3S — CID 118658921

IUPAC(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
SMILESCSCC[C@@H](C(=O)O)N(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1cnc(N2CCC(N)CC2)nc1)C1CC1
InChIInChI=1S/C32H35Cl2N7O3S/c1-45-11-8-27(31(43)44)41(22-3-4-22)28-17-36-26-5-2-18(19-13-24(33)30(42)25(34)14-19)12-23(26)29(28)39-21-15-37-32(38-16-21)40-9-6-20(35)7-10-40/h2,5,12-17,20,22,27,42H,3-4,6-11,35H2,1H3,(H,36,39)(H,43,44)/t27-/m0/s1
InChIKeyWCWWIKUXTWCODR-MHZLTWQESA-N
MW668.65 g/mol
LogP6.55
Rot. Bonds11

About (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

(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 (PubChem CID 118658921) has the molecular formula C32H35Cl2N7O3S and a molecular weight of 668.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118658921
Molecular FormulaC32H35Cl2N7O3S
Molecular Weight668.65 g/mol
Exact Mass667.19
IUPAC Name(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
SMILESCSCC[C@@H](C(=O)O)N(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1cnc(N2CCC(N)CC2)nc1)C1CC1
InChIInChI=1S/C32H35Cl2N7O3S/c1-45-11-8-27(31(43)44)41(22-3-4-22)28-17-36-26-5-2-18(19-13-24(33)30(42)25(34)14-19)12-23(26)29(28)39-21-15-37-32(38-16-21)40-9-6-20(35)7-10-40/h2,5,12-17,20,22,27,42H,3-4,6-11,35H2,1H3,(H,36,39)(H,43,44)/t27-/m0/s1
InChIKeyWCWWIKUXTWCODR-MHZLTWQESA-N
XLogP6.55
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.65
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one
CID 86692981
2-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]acetaldehyde
CID 87121052
tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 86692945
2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol
CID 118659041
4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]-2,6-dichlorophenol;trihydrochloride
CID 140615058
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride
CID 86692972
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone
CID 148973669
cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone
CID 163841876
4-[4-[(4-aminocyclohexyl)amino]-3-methylsulfinylquinolin-6-yl]-2,6-dichlorophenol
CID 66716348
[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone
CID 163617926
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride
CID 66716086

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC[C@@H](C(=O)O)N(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1cnc(N2CCC(N)CC2)nc1)C1CC1.
What is the InChIKey of (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?
The InChIKey is WCWWIKUXTWCODR-MHZLTWQESA-N. The full InChI is InChI=1S/C32H35Cl2N7O3S/c1-45-11-8-27(31(43)44)41(22-3-4-22)28-17-36-26-5-2-18(19-13-24(33)30(42)25(34)14-19)12-23(26)29(28)39-21-15-37-32(38-16-21)40-9-6-20(35)7-10-40/h2,5,12-17,20,22,27,42H,3-4,6-11,35H2,1H3,(H,36,39)(H,43,44)/t27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 668.65 g/mol, XLogP of 6.55, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118658921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).