6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-pentylquinolin-2-one

C27H35ClN6O3 — CID 167613201

About 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-pentylquinolin-2-one

6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-pentylquinolin-2-one (PubChem CID 167613201) has the molecular formula C27H35ClN6O3 and a molecular weight of 527.07 g/mol. Its IUPAC name is 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-pentylquinolin-2-one.

Molecular Properties

• Compound Name: 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-pentylquinolin-2-one
• PubChem CID: 167613201
• Molecular Formula: C27H35ClN6O3
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.25
• IUPAC Name: 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-pentylquinolin-2-one
• SMILES: CCCCCn1c(=O)c(OCC(=O)CC)cc2cc(Nc3nc(N4CCN(C)CC4)ncc3Cl)ccc21
• InChI: InChI=1S/C27H35ClN6O3/c1-4-6-7-10-34-23-9-8-20(15-19(23)16-24(26(34)36)37-18-21(35)5-2)30-25-22(28)17-29-27(31-25)33-13-11-32(3)12-14-33/h8-9,15-17H,4-7,10-14,18H2,1-3H3,(H,29,30,31)
• InChIKey: JENXPQWGVFIZMJ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.07
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-pentylquinolin-2-one?

The IUPAC name of 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-pentylquinolin-2-one (CID 167613201) is 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-pentylquinolin-2-one.

What is the SMILES notation for 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-pentylquinolin-2-one?

The canonical SMILES for 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-pentylquinolin-2-one is CCCCCn1c(=O)c(OCC(=O)CC)cc2cc(Nc3nc(N4CCN(C)CC4)ncc3Cl)ccc21.

What is the InChIKey of 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-pentylquinolin-2-one?

The InChIKey is JENXPQWGVFIZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O3/c1-4-6-7-10-34-23-9-8-20(15-19(23)16-24(26(34)36)37-18-21(35)5-2)30-25-22(28)17-29-27(31-25)33-13-11-32(3)12-14-33/h8-9,15-17H,4-7,10-14,18H2,1-3H3,(H,29,30,31).

What are the key properties of 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-pentylquinolin-2-one?

6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-pentylquinolin-2-one has a molecular weight of 527.07 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-pentylquinolin-2-one is sourced from PubChem (CID 167613201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).