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

C46H55BrF2N11O4P — CID 166947658

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

3-[4-[4-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 166947658) has the molecular formula C46H55BrF2N11O4P and a molecular weight of 974.89 g/mol. Its IUPAC name is 3-[4-[4-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 166947658
• Molecular Formula: C46H55BrF2N11O4P
• Molecular Weight: 974.89 g/mol
• Exact Mass: 973.33
• IUPAC Name: 3-[4-[4-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(NCCNCCC3CCN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)CC3)CC2)ccc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C46H55BrF2N11O4P/c1-64-39-26-30(4-6-36(39)56-46-54-27-33(47)44(58-46)55-38-8-7-37-42(53-19-18-52-37)43(38)65(2,3)63)59-22-13-29(14-23-59)51-17-16-50-15-10-28-11-20-60(21-12-28)31-24-34(48)41(35(49)25-31)32-5-9-40(61)57-45(32)62/h4,6-8,18-19,24-29,32,50-51H,5,9-17,20-23H2,1-3H3,(H,57,61,62)(H2,54,55,56,58)
• InChIKey: QUQQGDRFTWMFCW-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 178.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.89
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	5
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-[4-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 166947658) is 3-[4-[4-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[4-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is COc1cc(N2CCC(NCCNCCC3CCN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)CC3)CC2)ccc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

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

The InChIKey is QUQQGDRFTWMFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55BrF2N11O4P/c1-64-39-26-30(4-6-36(39)56-46-54-27-33(47)44(58-46)55-38-8-7-37-42(53-19-18-52-37)43(38)65(2,3)63)59-22-13-29(14-23-59)51-17-16-50-15-10-28-11-20-60(21-12-28)31-24-34(48)41(35(49)25-31)32-5-9-40(61)57-45(32)62/h4,6-8,18-19,24-29,32,50-51H,5,9-17,20-23H2,1-3H3,(H,57,61,62)(H2,54,55,56,58).

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

3-[4-[4-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 974.89 g/mol, XLogP of 7.18, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 166947658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).