1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]quinolin-3-yl]ethanone

C27H32ClFN4O2 — CID 123885042

IUPAC1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(F)c(CO)c(Cl)c3)cc2c1NC1CCN(CCN(C)C)CC1
InChIInChI=1S/C27H32ClFN4O2/c1-17(35)22-15-30-26-5-4-18(19-13-24(28)23(16-34)25(29)14-19)12-21(26)27(22)31-20-6-8-33(9-7-20)11-10-32(2)3/h4-5,12-15,20,34H,6-11,16H2,1-3H3,(H,30,31)
InChIKeyUHRBPQPWICOYCY-UHFFFAOYSA-N
MW499.03 g/mol
LogP4.83
Rot. Bonds8

About 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]quinolin-3-yl]ethanone

1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]quinolin-3-yl]ethanone (PubChem CID 123885042) has the molecular formula C27H32ClFN4O2 and a molecular weight of 499.03 g/mol. Its IUPAC name is 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]quinolin-3-yl]ethanone
PubChem CID123885042
Molecular FormulaC27H32ClFN4O2
Molecular Weight499.03 g/mol
Exact Mass498.22
IUPAC Name1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(F)c(CO)c(Cl)c3)cc2c1NC1CCN(CCN(C)C)CC1
InChIInChI=1S/C27H32ClFN4O2/c1-17(35)22-15-30-26-5-4-18(19-13-24(28)23(16-34)25(29)14-19)12-21(26)27(22)31-20-6-8-33(9-7-20)11-10-32(2)3/h4-5,12-15,20,34H,6-11,16H2,1-3H3,(H,30,31)
InChIKeyUHRBPQPWICOYCY-UHFFFAOYSA-N
XLogP4.83
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.03
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-{6-(3,5-Dichloro-4-hydroxyphenyl)-4-[trans-4-((dimethylamino)methyl)cyclohexylamino]quinolin-3-yl}ethanone
CID 66716483
Cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[2-hydroxyethyl(methyl)amino]methyl]cyclohexyl]amino]quinolin-3-yl]methanone
CID 68091944
[6-(3-Chloro-5-fluoro-4-hydroxyphenyl)-4-(piperidin-4-ylamino)quinolin-3-yl]-cyclopropylmethanone
CID 66715206
{4-[4-(Aminomethyl)phenylamino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl}(cyclopropyl)methanone
CID 66715244
1-[6-(3-Chloro-5-fluoro-4-hydroxyphenyl)-4-[[5-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]amino]quinolin-3-yl]ethanone
CID 66715359
(6-(3-Chloro-5-fluoro-4-hydroxyphenyl)-4-(3-((dimethylamino)methyl)phenylamino)quinolin-3-yl)(cyclopropyl)methanone
CID 66715360
1-{4-[trans-4-Aminocyclohexylamino]-6-(3-chloro-4-hydroxyphenyl)quinolin-3-yl}-2-methylpropan-1-one
CID 66715421
(6-(3-Chloro-5-fluoro-4-hydroxyphenyl)-4-(4-(2-(dimethylamino)ethyl)phenylamino)quinolin-3-yl)(cyclopropyl)methanone
CID 66715592
Cyclopropyl{6-(3,5-dichloro-4-hydroxyphenyl)-4-[6-((dimethylamino)methyl)pyridin-3-ylamino]quinolin-3-yl}methanone
CID 66715655
{6-(3-Chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(2-(dimethylamino)-1-hydroxyethyl)phenylamino]quinolin-3-yl}(cyclopropyl)methanone
CID 66715741
1-{6-(3-Chloro-5-fluoro-4-hydroxyphenyl)-4-[trans-4-(dimethylamino)cyclohexylamino]quinolin-3-yl}ethanone
CID 66715787
(6-(3-Chloro-5-fluoro-4-hydroxyphenyl)-4-(4-((dimethylamino)methyl)phenylamino)-7-fluoroquinolin-3-yl)(cyclopropyl)methanone
CID 66715790

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]quinolin-3-yl]ethanone?
The IUPAC name of 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]quinolin-3-yl]ethanone (CID 123885042) is 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]quinolin-3-yl]ethanone?
The canonical SMILES for 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]quinolin-3-yl]ethanone is CC(=O)c1cnc2ccc(-c3cc(F)c(CO)c(Cl)c3)cc2c1NC1CCN(CCN(C)C)CC1.
What is the InChIKey of 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]quinolin-3-yl]ethanone?
The InChIKey is UHRBPQPWICOYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN4O2/c1-17(35)22-15-30-26-5-4-18(19-13-24(28)23(16-34)25(29)14-19)12-21(26)27(22)31-20-6-8-33(9-7-20)11-10-32(2)3/h4-5,12-15,20,34H,6-11,16H2,1-3H3,(H,30,31).
What are the key properties of 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]quinolin-3-yl]ethanone?
1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]quinolin-3-yl]ethanone has a molecular weight of 499.03 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]quinolin-3-yl]ethanone is sourced from PubChem (CID 123885042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).