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

C24H29ClN6O4 — CID 165380040

About 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

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 (PubChem CID 165380040) has the molecular formula C24H29ClN6O4 and a molecular weight of 500.99 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 165380040
• Molecular Formula: C24H29ClN6O4
• Molecular Weight: 500.99 g/mol
• Exact Mass: 500.19
• IUPAC Name: 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
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCO[C@@H](C)C4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C24H29ClN6O4/c1-14(2)31-19-6-5-17(9-16(19)10-20(23(31)33)35-13-21(32)26-4)28-22-18(25)11-27-24(29-22)30-7-8-34-15(3)12-30/h5-6,9-11,14-15H,7-8,12-13H2,1-4H3,(H,26,32)(H,27,28,29)/t15-/m0/s1
• InChIKey: WPMAKDFOFZIFSE-HNNXBMFYSA-N
• XLogP: 3.12
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.99
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CNC(=O)COc1cc2cc(Nc3nc(N4CCO[C@@H](C)C4)ncc3Cl)ccc2n(C(C)C)c1=O.

What is the InChIKey of 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?

The InChIKey is WPMAKDFOFZIFSE-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29ClN6O4/c1-14(2)31-19-6-5-17(9-16(19)10-20(23(31)33)35-13-21(32)26-4)28-22-18(25)11-27-24(29-22)30-7-8-34-15(3)12-30/h5-6,9-11,14-15H,7-8,12-13H2,1-4H3,(H,26,32)(H,27,28,29)/t15-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 500.99 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 165380040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).