2-[6-[[5-chloro-2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

C30H39ClN6O4 — CID 171846904

IUPAC2-[6-[[5-chloro-2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CCCCC5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
InChIInChI=1S/C30H39ClN6O4/c1-19(2)37-25-10-9-21(15-20(25)16-26(29(37)39)40-18-27(38)32-3)34-28-24(31)17-33-30(35-28)36-13-11-23(12-14-36)41-22-7-5-4-6-8-22/h9-10,15-17,19,22-23H,4-8,11-14,18H2,1-3H3,(H,32,38)(H,33,34,35)
InChIKeyMSEWWRSUIXXIGY-UHFFFAOYSA-N
MW583.13 g/mol
LogP5.21
Rot. Bonds9

About 2-[6-[[5-chloro-2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 171846904) has the molecular formula C30H39ClN6O4 and a molecular weight of 583.13 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
PubChem CID171846904
Molecular FormulaC30H39ClN6O4
Molecular Weight583.13 g/mol
Exact Mass582.27
IUPAC Name2-[6-[[5-chloro-2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CCCCC5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
InChIInChI=1S/C30H39ClN6O4/c1-19(2)37-25-10-9-21(15-20(25)16-26(29(37)39)40-18-27(38)32-3)34-28-24(31)17-33-30(35-28)36-13-11-23(12-14-36)41-22-7-5-4-6-8-22/h9-10,15-17,19,22-23H,4-8,11-14,18H2,1-3H3,(H,32,38)(H,33,34,35)
InChIKeyMSEWWRSUIXXIGY-UHFFFAOYSA-N
XLogP5.21
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.13
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-[[5-chloro-2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide with MolForge

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Related Compounds

1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 135137768
1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 135137797
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-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
CID 165380040
2-[6-[[5-chloro-2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;2-(2,6-dioxopiperidin-3-yl)-4-[3-(methylamino)azetidin-1-yl]isoindole-1,3-dione
CID 171847132
2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
CID 135137866
2-[6-[[5-chloro-2-(2-ethylmorpholin-4-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane
CID 156729628
2-[6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
CID 167692808
2-[6-[[5-chloro-2-(4-cyclobutyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;N-methyl-2-(7-methyl-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)-5-oxopentanamide
CID 171846865
2-[6-[[5-chloro-2-(4-cyclobutyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;5-(3,3-difluoropiperidin-4-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166077380
2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137511
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[5-chloro-2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 171846904) is 2-[6-[[5-chloro-2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[[5-chloro-2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[5-chloro-2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CCCCC5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.
What is the InChIKey of 2-[6-[[5-chloro-2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is MSEWWRSUIXXIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN6O4/c1-19(2)37-25-10-9-21(15-20(25)16-26(29(37)39)40-18-27(38)32-3)34-28-24(31)17-33-30(35-28)36-13-11-23(12-14-36)41-22-7-5-4-6-8-22/h9-10,15-17,19,22-23H,4-8,11-14,18H2,1-3H3,(H,32,38)(H,33,34,35).
What are the key properties of 2-[6-[[5-chloro-2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?
2-[6-[[5-chloro-2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 583.13 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-chloro-2-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 171846904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).