2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid

C26H31ClN6O5 — CID 135137504

About 2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid

2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid (PubChem CID 135137504) has the molecular formula C26H31ClN6O5 and a molecular weight of 543.02 g/mol. Its IUPAC name is 2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid
• PubChem CID: 135137504
• Molecular Formula: C26H31ClN6O5
• Molecular Weight: 543.02 g/mol
• Exact Mass: 542.20
• IUPAC Name: 2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(C)(C)C(=O)O)CC4)ncc3Cl)ccc2n(C)c1=O
• InChI: InChI=1S/C26H31ClN6O5/c1-26(2,24(36)37)16-7-9-33(10-8-16)25-29-13-18(27)22(31-25)30-17-5-6-19-15(11-17)12-20(23(35)32(19)4)38-14-21(34)28-3/h5-6,11-13,16H,7-10,14H2,1-4H3,(H,28,34)(H,36,37)(H,29,30,31)
• InChIKey: FUHAMBPGNAEHAF-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.02
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid (CID 135137504) is 2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(C)(C)C(=O)O)CC4)ncc3Cl)ccc2n(C)c1=O.

What is the InChIKey of 2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid?

The InChIKey is FUHAMBPGNAEHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O5/c1-26(2,24(36)37)16-7-9-33(10-8-16)25-29-13-18(27)22(31-25)30-17-5-6-19-15(11-17)12-20(23(35)32(19)4)38-14-21(34)28-3/h5-6,11-13,16H,7-10,14H2,1-4H3,(H,28,34)(H,36,37)(H,29,30,31).

What are the key properties of 2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid?

2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid has a molecular weight of 543.02 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 135137504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).