3-[4-[3-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]propoxy]anilino]piperidine-2,6-dione

C44H55BrN11O5P — CID 166947801

About 3-[4-[3-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]propoxy]anilino]piperidine-2,6-dione

3-[4-[3-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]propoxy]anilino]piperidine-2,6-dione (PubChem CID 166947801) has the molecular formula C44H55BrN11O5P and a molecular weight of 928.87 g/mol. Its IUPAC name is 3-[4-[3-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]propoxy]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]propoxy]anilino]piperidine-2,6-dione
• PubChem CID: 166947801
• Molecular Formula: C44H55BrN11O5P
• Molecular Weight: 928.87 g/mol
• Exact Mass: 927.33
• IUPAC Name: 3-[4-[3-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]propoxy]anilino]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(NCCNCCCOc2ccc(NC3CCC(=O)NC3=O)cc2)CC1
• InChI: InChI=1S/C44H55BrN11O5P/c1-5-28-25-36(53-44-50-27-32(45)42(55-44)52-34-12-11-33-40(49-21-20-48-33)41(34)62(3,4)59)38(60-2)26-37(28)56-22-15-29(16-23-56)47-19-18-46-17-6-24-61-31-9-7-30(8-10-31)51-35-13-14-39(57)54-43(35)58/h7-12,20-21,25-27,29,35,46-47,51H,5-6,13-19,22-24H2,1-4H3,(H,54,57,58)(H2,50,52,53,55)
• InChIKey: FCKPAEXAMGRKBI-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 196.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	928.87
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]propoxy]anilino]piperidine-2,6-dione (CID 166947801) is 3-[4-[3-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]propoxy]anilino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[3-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]propoxy]anilino]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(NCCNCCCOc2ccc(NC3CCC(=O)NC3=O)cc2)CC1.

What is the InChIKey of 3-[4-[3-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]propoxy]anilino]piperidine-2,6-dione?

The InChIKey is FCKPAEXAMGRKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55BrN11O5P/c1-5-28-25-36(53-44-50-27-32(45)42(55-44)52-34-12-11-33-40(49-21-20-48-33)41(34)62(3,4)59)38(60-2)26-37(28)56-22-15-29(16-23-56)47-19-18-46-17-6-24-61-31-9-7-30(8-10-31)51-35-13-14-39(57)54-43(35)58/h7-12,20-21,25-27,29,35,46-47,51H,5-6,13-19,22-24H2,1-4H3,(H,54,57,58)(H2,50,52,53,55).

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

3-[4-[3-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]propoxy]anilino]piperidine-2,6-dione has a molecular weight of 928.87 g/mol, XLogP of 6.32, 19 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]propoxy]anilino]piperidine-2,6-dione is sourced from PubChem (CID 166947801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).