2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide

C24H27ClF2N6O3 — CID 135137773

IUPAC2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide
SMILESCCCn1c(=O)c(OCC(=O)NC)cc2cc(Nc3nc(N4CCC(F)(F)CC4)ncc3Cl)ccc21
InChIInChI=1S/C24H27ClF2N6O3/c1-3-8-33-18-5-4-16(11-15(18)12-19(22(33)35)36-14-20(34)28-2)30-21-17(25)13-29-23(31-21)32-9-6-24(26,27)7-10-32/h4-5,11-13H,3,6-10,14H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyKJRCETPYNQDGJM-UHFFFAOYSA-N
MW520.97 g/mol
LogP3.96
Rot. Bonds8

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

2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 135137773) has the molecular formula C24H27ClF2N6O3 and a molecular weight of 520.97 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide
PubChem CID135137773
Molecular FormulaC24H27ClF2N6O3
Molecular Weight520.97 g/mol
Exact Mass520.18
IUPAC Name2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide
SMILESCCCn1c(=O)c(OCC(=O)NC)cc2cc(Nc3nc(N4CCC(F)(F)CC4)ncc3Cl)ccc21
InChIInChI=1S/C24H27ClF2N6O3/c1-3-8-33-18-5-4-16(11-15(18)12-19(22(33)35)36-14-20(34)28-2)30-21-17(25)13-29-23(31-21)32-9-6-24(26,27)7-10-32/h4-5,11-13H,3,6-10,14H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyKJRCETPYNQDGJM-UHFFFAOYSA-N
XLogP3.96
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.97
LogP ≤ 53.96
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-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide (CID 135137773) is 2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide is CCCn1c(=O)c(OCC(=O)NC)cc2cc(Nc3nc(N4CCC(F)(F)CC4)ncc3Cl)ccc21.
What is the InChIKey of 2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is KJRCETPYNQDGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2N6O3/c1-3-8-33-18-5-4-16(11-15(18)12-19(22(33)35)36-14-20(34)28-2)30-21-17(25)13-29-23(31-21)32-9-6-24(26,27)7-10-32/h4-5,11-13H,3,6-10,14H2,1-2H3,(H,28,34)(H,29,30,31).
What are the key properties of 2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide?
2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 520.97 g/mol, XLogP of 3.96, 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-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 135137773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).