2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide

C25H29ClFN5O3 — CID 147036935

IUPAC2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide
SMILESCCCn1c(=O)c(OCC(=O)NC)cc2cc(Cc3nc(N4CCC(F)CC4)ncc3Cl)ccc21
InChIInChI=1S/C25H29ClFN5O3/c1-3-8-32-21-5-4-16(11-17(21)13-22(24(32)34)35-15-23(33)28-2)12-20-19(26)14-29-25(30-20)31-9-6-18(27)7-10-31/h4-5,11,13-14,18H,3,6-10,12,15H2,1-2H3,(H,28,33)
InChIKeyAYRJSHKZMLSPJN-UHFFFAOYSA-N
MW501.99 g/mol
LogP3.51
Rot. Bonds8

About 2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 147036935) has the molecular formula C25H29ClFN5O3 and a molecular weight of 501.99 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide
PubChem CID147036935
Molecular FormulaC25H29ClFN5O3
Molecular Weight501.99 g/mol
Exact Mass501.19
IUPAC Name2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide
SMILESCCCn1c(=O)c(OCC(=O)NC)cc2cc(Cc3nc(N4CCC(F)CC4)ncc3Cl)ccc21
InChIInChI=1S/C25H29ClFN5O3/c1-3-8-32-21-5-4-16(11-17(21)13-22(24(32)34)35-15-23(33)28-2)12-20-19(26)14-29-25(30-20)31-9-6-18(27)7-10-31/h4-5,11,13-14,18H,3,6-10,12,15H2,1-2H3,(H,28,33)
InChIKeyAYRJSHKZMLSPJN-UHFFFAOYSA-N
XLogP3.51
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide (CID 147036935) is 2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide is CCCn1c(=O)c(OCC(=O)NC)cc2cc(Cc3nc(N4CCC(F)CC4)ncc3Cl)ccc21.
What is the InChIKey of 2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is AYRJSHKZMLSPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O3/c1-3-8-32-21-5-4-16(11-17(21)13-22(24(32)34)35-15-23(33)28-2)12-20-19(26)14-29-25(30-20)31-9-6-18(27)7-10-31/h4-5,11,13-14,18H,3,6-10,12,15H2,1-2H3,(H,28,33).
What are the key properties of 2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide?
2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 501.99 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 147036935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).