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

C23H24ClN7O6 — CID 135137640

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

2-[4-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 135137640) has the molecular formula C23H24ClN7O6 and a molecular weight of 529.94 g/mol. Its IUPAC name is 2-[4-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid
• PubChem CID: 135137640
• Molecular Formula: C23H24ClN7O6
• Molecular Weight: 529.94 g/mol
• Exact Mass: 529.15
• IUPAC Name: 2-[4-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC(=O)O)C(=O)C4)ncc3Cl)ccc2n(C)c1=O
• InChI: InChI=1S/C23H24ClN7O6/c1-25-18(32)12-37-17-8-13-7-14(3-4-16(13)29(2)22(17)36)27-21-15(24)9-26-23(28-21)31-6-5-30(11-20(34)35)19(33)10-31/h3-4,7-9H,5-6,10-12H2,1-2H3,(H,25,32)(H,34,35)(H,26,27,28)
• InChIKey: SXTKPIFSSKYXJA-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 158.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.94
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[4-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid (CID 135137640) is 2-[4-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid is CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC(=O)O)C(=O)C4)ncc3Cl)ccc2n(C)c1=O.

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

The InChIKey is SXTKPIFSSKYXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O6/c1-25-18(32)12-37-17-8-13-7-14(3-4-16(13)29(2)22(17)36)27-21-15(24)9-26-23(28-21)31-6-5-30(11-20(34)35)19(33)10-31/h3-4,7-9H,5-6,10-12H2,1-2H3,(H,25,32)(H,34,35)(H,26,27,28).

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

2-[4-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 529.94 g/mol, XLogP of 0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 135137640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).