2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C23H26ClFN6O3 — CID 135137511

IUPAC2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Nc3nc(N4CCCC(F)CC4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C23H26ClFN6O3/c1-26-20(32)13-34-19-11-14-10-16(5-6-18(14)30(2)22(19)33)28-21-17(24)12-27-23(29-21)31-8-3-4-15(25)7-9-31/h5-6,10-12,15H,3-4,7-9,13H2,1-2H3,(H,26,32)(H,27,28,29)
InChIKeyZPOHCOPVINGTQM-UHFFFAOYSA-N
MW488.95 g/mol
LogP3.18
Rot. Bonds6

About 2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 135137511) has the molecular formula C23H26ClFN6O3 and a molecular weight of 488.95 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
PubChem CID135137511
Molecular FormulaC23H26ClFN6O3
Molecular Weight488.95 g/mol
Exact Mass488.17
IUPAC Name2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Nc3nc(N4CCCC(F)CC4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C23H26ClFN6O3/c1-26-20(32)13-34-19-11-14-10-16(5-6-18(14)30(2)22(19)33)28-21-17(24)12-27-23(29-21)31-8-3-4-15(25)7-9-31/h5-6,10-12,15H,3-4,7-9,13H2,1-2H3,(H,26,32)(H,27,28,29)
InChIKeyZPOHCOPVINGTQM-UHFFFAOYSA-N
XLogP3.18
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 53.18
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-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 135137511) is 2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCCC(F)CC4)ncc3Cl)ccc2n(C)c1=O.
What is the InChIKey of 2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is ZPOHCOPVINGTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN6O3/c1-26-20(32)13-34-19-11-14-10-16(5-6-18(14)30(2)22(19)33)28-21-17(24)12-27-23(29-21)31-8-3-4-15(25)7-9-31/h5-6,10-12,15H,3-4,7-9,13H2,1-2H3,(H,26,32)(H,27,28,29).
What are the key properties of 2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 488.95 g/mol, XLogP of 3.18, 6 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-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 135137511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).