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

C48H60BrF2N12O4P — CID 166947226

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

3-[4-[4-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluoroanilino]piperidine-2,6-dione (PubChem CID 166947226) has the molecular formula C48H60BrF2N12O4P and a molecular weight of 1017.96 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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluoroanilino]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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluoroanilino]piperidine-2,6-dione
• PubChem CID: 166947226
• Molecular Formula: C48H60BrF2N12O4P
• Molecular Weight: 1017.96 g/mol
• Exact Mass: 1016.37
• IUPAC Name: 3-[4-[4-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluoroanilino]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(NCCNCCC2CCN(c3cc(F)c(NC4CCC(=O)NC4=O)c(F)c3)CC2)CC1
• InChI: InChI=1S/C48H60BrF2N12O4P/c1-5-30-24-39(59-48-56-28-33(49)46(61-48)58-37-7-6-36-44(55-19-18-54-36)45(37)68(3,4)66)41(67-2)27-40(30)63-22-13-31(14-23-63)53-17-16-52-15-10-29-11-20-62(21-12-29)32-25-34(50)43(35(51)26-32)57-38-8-9-42(64)60-47(38)65/h6-7,18-19,24-29,31,38,52-53,57H,5,8-17,20-23H2,1-4H3,(H,60,64,65)(H2,56,58,59,61)
• InChIKey: BZSAOIUFGOOQNW-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 190.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1017.96
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluoroanilino]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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluoroanilino]piperidine-2,6-dione (CID 166947226) is 3-[4-[4-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluoroanilino]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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluoroanilino]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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluoroanilino]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(NCCNCCC2CCN(c3cc(F)c(NC4CCC(=O)NC4=O)c(F)c3)CC2)CC1.

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

The InChIKey is BZSAOIUFGOOQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60BrF2N12O4P/c1-5-30-24-39(59-48-56-28-33(49)46(61-48)58-37-7-6-36-44(55-19-18-54-36)45(37)68(3,4)66)41(67-2)27-40(30)63-22-13-31(14-23-63)53-17-16-52-15-10-29-11-20-62(21-12-29)32-25-34(50)43(35(51)26-32)57-38-8-9-42(64)60-47(38)65/h6-7,18-19,24-29,31,38,52-53,57H,5,8-17,20-23H2,1-4H3,(H,60,64,65)(H2,56,58,59,61).

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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluoroanilino]piperidine-2,6-dione?

3-[4-[4-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluoroanilino]piperidine-2,6-dione has a molecular weight of 1017.96 g/mol, XLogP of 7.44, 18 rotatable bonds, 6 hydrogen bond donors, and 15 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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-2,6-difluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 166947226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).