3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidine-2,5-dione

C44H52BrN10O4P — CID 169029258

About 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidine-2,5-dione

3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidine-2,5-dione (PubChem CID 169029258) has the molecular formula C44H52BrN10O4P and a molecular weight of 895.84 g/mol. Its IUPAC name is 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidine-2,5-dione
• PubChem CID: 169029258
• Molecular Formula: C44H52BrN10O4P
• Molecular Weight: 895.84 g/mol
• Exact Mass: 894.31
• IUPAC Name: 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidine-2,5-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCc3ccc(C4CC(=O)NC4=O)cc3)CC2)CC1
• InChI: InChI=1S/C44H52BrN10O4P/c1-5-29-24-36(50-44-48-27-33(45)42(52-44)49-35-11-10-34-40(47-16-15-46-34)41(35)60(3,4)58)38(59-2)26-37(29)55-18-13-31(14-19-55)54-22-20-53(21-23-54)17-12-28-6-8-30(9-7-28)32-25-39(56)51-43(32)57/h6-11,15-16,24,26-27,31-32H,5,12-14,17-23,25H2,1-4H3,(H,51,56,57)(H2,48,49,50,52)
• InChIKey: PUEXYXLJEMAHLK-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 157.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.84
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidine-2,5-dione?

The IUPAC name of 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidine-2,5-dione (CID 169029258) is 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidine-2,5-dione?

The canonical SMILES for 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidine-2,5-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCc3ccc(C4CC(=O)NC4=O)cc3)CC2)CC1.

What is the InChIKey of 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidine-2,5-dione?

The InChIKey is PUEXYXLJEMAHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52BrN10O4P/c1-5-29-24-36(50-44-48-27-33(45)42(52-44)49-35-11-10-34-40(47-16-15-46-34)41(35)60(3,4)58)38(59-2)26-37(29)55-18-13-31(14-19-55)54-22-20-53(21-23-54)17-12-28-6-8-30(9-7-28)32-25-39(56)51-43(32)57/h6-11,15-16,24,26-27,31-32H,5,12-14,17-23,25H2,1-4H3,(H,51,56,57)(H2,48,49,50,52).

What are the key properties of 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidine-2,5-dione?

3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidine-2,5-dione has a molecular weight of 895.84 g/mol, XLogP of 6.45, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 169029258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).