2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-7-methyl-1,3-dioxoisoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

C46H52ClFN10O8 — CID 167217648

About 2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-7-methyl-1,3-dioxoisoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-7-methyl-1,3-dioxoisoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 167217648) has the molecular formula C46H52ClFN10O8 and a molecular weight of 927.43 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-7-methyl-1,3-dioxoisoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidin-1-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-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-7-methyl-1,3-dioxoisoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 167217648
• Molecular Formula: C46H52ClFN10O8
• Molecular Weight: 927.43 g/mol
• Exact Mass: 926.36
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-7-methyl-1,3-dioxoisoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CC(N6CCN(c7cc(C)c8c(c7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C46H52ClFN10O8/c1-24(2)57-32-6-5-27(18-26(32)19-35(43(57)62)65-23-37(60)49-4)51-41-31(47)22-50-46(53-41)56-11-9-29(10-12-56)66-30-20-28(21-30)54-13-15-55(16-14-54)34-17-25(3)38-39(40(34)48)45(64)58(44(38)63)33-7-8-36(59)52-42(33)61/h5-6,17-19,22,24,28-30,33H,7-16,20-21,23H2,1-4H3,(H,49,60)(H,50,51,53)(H,52,59,61)
• InChIKey: OZONEZPLLUHWFT-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 200.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.43
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-7-methyl-1,3-dioxoisoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidin-1-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-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-7-methyl-1,3-dioxoisoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 167217648) is 2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-7-methyl-1,3-dioxoisoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidin-1-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-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-7-methyl-1,3-dioxoisoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidin-1-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-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-7-methyl-1,3-dioxoisoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CC(N6CCN(c7cc(C)c8c(c7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-7-methyl-1,3-dioxoisoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is OZONEZPLLUHWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52ClFN10O8/c1-24(2)57-32-6-5-27(18-26(32)19-35(43(57)62)65-23-37(60)49-4)51-41-31(47)22-50-46(53-41)56-11-9-29(10-12-56)66-30-20-28(21-30)54-13-15-55(16-14-54)34-17-25(3)38-39(40(34)48)45(64)58(44(38)63)33-7-8-36(59)52-42(33)61/h5-6,17-19,22,24,28-30,33H,7-16,20-21,23H2,1-4H3,(H,49,60)(H,50,51,53)(H,52,59,61).

What are the key properties of 2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-7-methyl-1,3-dioxoisoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-7-methyl-1,3-dioxoisoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 927.43 g/mol, XLogP of 4.08, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-7-methyl-1,3-dioxoisoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 167217648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).