3-[4-[3-[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]propoxy]-2-fluorophenyl]piperidine-2,6-dione

C46H55BrFN10O5P — CID 169029361

About 3-[4-[3-[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]propoxy]-2-fluorophenyl]piperidine-2,6-dione

3-[4-[3-[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]propoxy]-2-fluorophenyl]piperidine-2,6-dione (PubChem CID 169029361) has the molecular formula C46H55BrFN10O5P and a molecular weight of 957.89 g/mol. Its IUPAC name is 3-[4-[3-[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]propoxy]-2-fluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[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]propoxy]-2-fluorophenyl]piperidine-2,6-dione
• PubChem CID: 169029361
• Molecular Formula: C46H55BrFN10O5P
• Molecular Weight: 957.89 g/mol
• Exact Mass: 956.33
• IUPAC Name: 3-[4-[3-[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]propoxy]-2-fluorophenyl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCCOc3ccc(C4CCC(=O)NC4=O)c(F)c3)CC2)CC1
• InChI: InChI=1S/C46H55BrFN10O5P/c1-5-29-25-38(53-46-51-28-34(47)44(55-46)52-37-11-10-36-42(50-16-15-49-36)43(37)64(3,4)61)40(62-2)27-39(29)58-18-13-30(14-19-58)57-22-20-56(21-23-57)17-6-24-63-31-7-8-32(35(48)26-31)33-9-12-41(59)54-45(33)60/h7-8,10-11,15-16,25-28,30,33H,5-6,9,12-14,17-24H2,1-4H3,(H,54,59,60)(H2,51,52,53,55)
• InChIKey: ZYAVBFWWDFULBH-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 167.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.89
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-[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]propoxy]-2-fluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[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]propoxy]-2-fluorophenyl]piperidine-2,6-dione (CID 169029361) is 3-[4-[3-[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]propoxy]-2-fluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[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]propoxy]-2-fluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[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]propoxy]-2-fluorophenyl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCCOc3ccc(C4CCC(=O)NC4=O)c(F)c3)CC2)CC1.

What is the InChIKey of 3-[4-[3-[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]propoxy]-2-fluorophenyl]piperidine-2,6-dione?

The InChIKey is ZYAVBFWWDFULBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55BrFN10O5P/c1-5-29-25-38(53-46-51-28-34(47)44(55-46)52-37-11-10-36-42(50-16-15-49-36)43(37)64(3,4)61)40(62-2)27-39(29)58-18-13-30(14-19-58)57-22-20-56(21-23-57)17-6-24-63-31-7-8-32(35(48)26-31)33-9-12-41(59)54-45(33)60/h7-8,10-11,15-16,25-28,30,33H,5-6,9,12-14,17-24H2,1-4H3,(H,54,59,60)(H2,51,52,53,55).

What are the key properties of 3-[4-[3-[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]propoxy]-2-fluorophenyl]piperidine-2,6-dione?

3-[4-[3-[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]propoxy]-2-fluorophenyl]piperidine-2,6-dione has a molecular weight of 957.89 g/mol, XLogP of 7.20, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[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]propoxy]-2-fluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 169029361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).