2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide

C25H31ClN6O3 — CID 166077300

IUPAC2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide
SMILESCCNC(=O)COc1cc2cc(Nc3nc(N4CCCCC4)ncc3Cl)ccc2n(C(C)C)c1=O
InChIInChI=1S/C25H31ClN6O3/c1-4-27-22(33)15-35-21-13-17-12-18(8-9-20(17)32(16(2)3)24(21)34)29-23-19(26)14-28-25(30-23)31-10-6-5-7-11-31/h8-9,12-14,16H,4-7,10-11,15H2,1-3H3,(H,27,33)(H,28,29,30)
InChIKeyDOBFTDDSVVECDR-UHFFFAOYSA-N
MW499.02 g/mol
LogP4.27
Rot. Bonds8

About 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide

2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide (PubChem CID 166077300) has the molecular formula C25H31ClN6O3 and a molecular weight of 499.02 g/mol. Its IUPAC name is 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide.

Molecular Properties

Compound Name2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide
PubChem CID166077300
Molecular FormulaC25H31ClN6O3
Molecular Weight499.02 g/mol
Exact Mass498.21
IUPAC Name2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide
SMILESCCNC(=O)COc1cc2cc(Nc3nc(N4CCCCC4)ncc3Cl)ccc2n(C(C)C)c1=O
InChIInChI=1S/C25H31ClN6O3/c1-4-27-22(33)15-35-21-13-17-12-18(8-9-20(17)32(16(2)3)24(21)34)29-23-19(26)14-28-25(30-23)31-10-6-5-7-11-31/h8-9,12-14,16H,4-7,10-11,15H2,1-3H3,(H,27,33)(H,28,29,30)
InChIKeyDOBFTDDSVVECDR-UHFFFAOYSA-N
XLogP4.27
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide?
The IUPAC name of 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide (CID 166077300) is 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide.
What is the SMILES notation for 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide?
The canonical SMILES for 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide is CCNC(=O)COc1cc2cc(Nc3nc(N4CCCCC4)ncc3Cl)ccc2n(C(C)C)c1=O.
What is the InChIKey of 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide?
The InChIKey is DOBFTDDSVVECDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O3/c1-4-27-22(33)15-35-21-13-17-12-18(8-9-20(17)32(16(2)3)24(21)34)29-23-19(26)14-28-25(30-23)31-10-6-5-7-11-31/h8-9,12-14,16H,4-7,10-11,15H2,1-3H3,(H,27,33)(H,28,29,30).
What are the key properties of 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide?
2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide has a molecular weight of 499.02 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide is sourced from PubChem (CID 166077300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).