2-[6-[[5-chloro-2-[3-(ethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid

C24H27ClN6O5 — CID 135138077

IUPAC2-[6-[[5-chloro-2-[3-(ethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
SMILESCCNC(=O)C1CCCN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(OCC(=O)O)c(=O)n4C)n2)C1
InChIInChI=1S/C24H27ClN6O5/c1-3-26-22(34)14-5-4-8-31(12-14)24-27-11-17(25)21(29-24)28-16-6-7-18-15(9-16)10-19(23(35)30(18)2)36-13-20(32)33/h6-7,9-11,14H,3-5,8,12-13H2,1-2H3,(H,26,34)(H,32,33)(H,27,28,29)
InChIKeyWBKSGNPIQAIZPX-UHFFFAOYSA-N
MW514.97 g/mol
LogP2.54
Rot. Bonds8

About 2-[6-[[5-chloro-2-[3-(ethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid

2-[6-[[5-chloro-2-[3-(ethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid (PubChem CID 135138077) has the molecular formula C24H27ClN6O5 and a molecular weight of 514.97 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[3-(ethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-[3-(ethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
PubChem CID135138077
Molecular FormulaC24H27ClN6O5
Molecular Weight514.97 g/mol
Exact Mass514.17
IUPAC Name2-[6-[[5-chloro-2-[3-(ethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
SMILESCCNC(=O)C1CCCN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(OCC(=O)O)c(=O)n4C)n2)C1
InChIInChI=1S/C24H27ClN6O5/c1-3-26-22(34)14-5-4-8-31(12-14)24-27-11-17(25)21(29-24)28-16-6-7-18-15(9-16)10-19(23(35)30(18)2)36-13-20(32)33/h6-7,9-11,14H,3-5,8,12-13H2,1-2H3,(H,26,34)(H,32,33)(H,27,28,29)
InChIKeyWBKSGNPIQAIZPX-UHFFFAOYSA-N
XLogP2.54
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.97
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167582959
2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide
CID 135138050
6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-ethoxy-1-methylquinolin-2-one
CID 156729296
6-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167558888
2-[6-[[5-chloro-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137742
6-[[5-chloro-2-(4-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167532311
2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide
CID 166077300
2-[6-[[5-chloro-2-[(5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137908
1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one
CID 167660493
2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid
CID 135137504
2-[6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 142606275
2-[6-[[5-chloro-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137496

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[3-(ethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid?
The IUPAC name of 2-[6-[[5-chloro-2-[3-(ethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid (CID 135138077) is 2-[6-[[5-chloro-2-[3-(ethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[6-[[5-chloro-2-[3-(ethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[6-[[5-chloro-2-[3-(ethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid is CCNC(=O)C1CCCN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(OCC(=O)O)c(=O)n4C)n2)C1.
What is the InChIKey of 2-[6-[[5-chloro-2-[3-(ethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid?
The InChIKey is WBKSGNPIQAIZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O5/c1-3-26-22(34)14-5-4-8-31(12-14)24-27-11-17(25)21(29-24)28-16-6-7-18-15(9-16)10-19(23(35)30(18)2)36-13-20(32)33/h6-7,9-11,14H,3-5,8,12-13H2,1-2H3,(H,26,34)(H,32,33)(H,27,28,29).
What are the key properties of 2-[6-[[5-chloro-2-[3-(ethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid?
2-[6-[[5-chloro-2-[3-(ethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid has a molecular weight of 514.97 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-chloro-2-[3-(ethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid is sourced from PubChem (CID 135138077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).