1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid

C25H29ClN6O5 — CID 135137768

About 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid

1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 135137768) has the molecular formula C25H29ClN6O5 and a molecular weight of 529.00 g/mol. Its IUPAC name is 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 135137768
• Molecular Formula: C25H29ClN6O5
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.19
• IUPAC Name: 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)O)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C25H29ClN6O5/c1-14(2)32-19-5-4-17(10-16(19)11-20(23(32)34)37-13-21(33)27-3)29-22-18(26)12-28-25(30-22)31-8-6-15(7-9-31)24(35)36/h4-5,10-12,14-15H,6-9,13H2,1-3H3,(H,27,33)(H,35,36)(H,28,29,30)
• InChIKey: WMJHPNIOBQUCPQ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 135137768) is 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)O)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.

What is the InChIKey of 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is WMJHPNIOBQUCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O5/c1-14(2)32-19-5-4-17(10-16(19)11-20(23(32)34)37-13-21(33)27-3)29-22-18(26)12-28-25(30-22)31-8-6-15(7-9-31)24(35)36/h4-5,10-12,14-15H,6-9,13H2,1-3H3,(H,27,33)(H,35,36)(H,28,29,30).

What are the key properties of 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid?

1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 529.00 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 135137768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).