6-[[5-chloro-2-(2,6-diethylmorpholin-4-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one

C28H36ClN5O4 — CID 167565077

IUPAC6-[[5-chloro-2-(2,6-diethylmorpholin-4-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one
SMILESCCC(=O)COc1cc2cc(Nc3nc(N4CC(CC)OC(CC)C4)ncc3Cl)ccc2n(C(C)C)c1=O
InChIInChI=1S/C28H36ClN5O4/c1-6-20(35)16-37-25-12-18-11-19(9-10-24(18)34(17(4)5)27(25)36)31-26-23(29)13-30-28(32-26)33-14-21(7-2)38-22(8-3)15-33/h9-13,17,21-22H,6-8,14-16H2,1-5H3,(H,30,31,32)
InChIKeyKGHRCYBCLUTXAK-UHFFFAOYSA-N
MW542.08 g/mol
LogP5.52
Rot. Bonds10

About 6-[[5-chloro-2-(2,6-diethylmorpholin-4-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one

6-[[5-chloro-2-(2,6-diethylmorpholin-4-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one (PubChem CID 167565077) has the molecular formula C28H36ClN5O4 and a molecular weight of 542.08 g/mol. Its IUPAC name is 6-[[5-chloro-2-(2,6-diethylmorpholin-4-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one.

Molecular Properties

Compound Name6-[[5-chloro-2-(2,6-diethylmorpholin-4-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one
PubChem CID167565077
Molecular FormulaC28H36ClN5O4
Molecular Weight542.08 g/mol
Exact Mass541.25
IUPAC Name6-[[5-chloro-2-(2,6-diethylmorpholin-4-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one
SMILESCCC(=O)COc1cc2cc(Nc3nc(N4CC(CC)OC(CC)C4)ncc3Cl)ccc2n(C(C)C)c1=O
InChIInChI=1S/C28H36ClN5O4/c1-6-20(35)16-37-25-12-18-11-19(9-10-24(18)34(17(4)5)27(25)36)31-26-23(29)13-30-28(32-26)33-14-21(7-2)38-22(8-3)15-33/h9-13,17,21-22H,6-8,14-16H2,1-5H3,(H,30,31,32)
InChIKeyKGHRCYBCLUTXAK-UHFFFAOYSA-N
XLogP5.52
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.08
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one
CID 167702296
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
6-[[5-chloro-2-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one;6-[[5-chloro-2-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one;6-[[5-chloro-2-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one;6-[[5-chloro-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one
CID 167576530
2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide
CID 166077300
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
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-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
CID 171846904
6-[(5-chloro-2-piperidin-1-yl-4-pyridinyl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one
CID 167674135
2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
CID 135137866
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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-(2,6-diethylmorpholin-4-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one?
The IUPAC name of 6-[[5-chloro-2-(2,6-diethylmorpholin-4-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one (CID 167565077) is 6-[[5-chloro-2-(2,6-diethylmorpholin-4-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one.
What is the SMILES notation for 6-[[5-chloro-2-(2,6-diethylmorpholin-4-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one?
The canonical SMILES for 6-[[5-chloro-2-(2,6-diethylmorpholin-4-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one is CCC(=O)COc1cc2cc(Nc3nc(N4CC(CC)OC(CC)C4)ncc3Cl)ccc2n(C(C)C)c1=O.
What is the InChIKey of 6-[[5-chloro-2-(2,6-diethylmorpholin-4-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one?
The InChIKey is KGHRCYBCLUTXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O4/c1-6-20(35)16-37-25-12-18-11-19(9-10-24(18)34(17(4)5)27(25)36)31-26-23(29)13-30-28(32-26)33-14-21(7-2)38-22(8-3)15-33/h9-13,17,21-22H,6-8,14-16H2,1-5H3,(H,30,31,32).
What are the key properties of 6-[[5-chloro-2-(2,6-diethylmorpholin-4-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one?
6-[[5-chloro-2-(2,6-diethylmorpholin-4-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one has a molecular weight of 542.08 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-2-(2,6-diethylmorpholin-4-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one is sourced from PubChem (CID 167565077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).