3-[4-[2-[(2R)-4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]ethyl]-2-fluorophenyl]piperidine-2,6-dione

C46H55BrFN10O5P — CID 166947499

About 3-[4-[2-[(2R)-4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]ethyl]-2-fluorophenyl]piperidine-2,6-dione

3-[4-[2-[(2R)-4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]ethyl]-2-fluorophenyl]piperidine-2,6-dione (PubChem CID 166947499) has the molecular formula C46H55BrFN10O5P and a molecular weight of 957.89 g/mol. Its IUPAC name is 3-[4-[2-[(2R)-4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]ethyl]-2-fluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[(2R)-4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]ethyl]-2-fluorophenyl]piperidine-2,6-dione
• PubChem CID: 166947499
• Molecular Formula: C46H55BrFN10O5P
• Molecular Weight: 957.89 g/mol
• Exact Mass: 956.33
• IUPAC Name: 3-[4-[2-[(2R)-4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]ethyl]-2-fluorophenyl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCc3ccc(C4CCC(=O)NC4=O)c(F)c3)[C@@H](CO)C2)CC1
• InChI: InChI=1S/C46H55BrFN10O5P/c1-5-29-23-38(53-46-51-25-34(47)44(55-46)52-37-10-9-36-42(50-16-15-49-36)43(37)64(3,4)62)40(63-2)24-39(29)57-18-13-30(14-19-57)58-21-20-56(31(26-58)27-59)17-12-28-6-7-32(35(48)22-28)33-8-11-41(60)54-45(33)61/h6-7,9-10,15-16,22-25,30-31,33,59H,5,8,11-14,17-21,26-27H2,1-4H3,(H,54,60,61)(H2,51,52,53,55)/t31-,33?/m1/s1
• InChIKey: WIVDHFZRDVDJGS-GWLFDFPQSA-N
• XLogP: 6.34
• TPSA: 178.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.89
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[(2R)-4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]ethyl]-2-fluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[(2R)-4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]ethyl]-2-fluorophenyl]piperidine-2,6-dione (CID 166947499) is 3-[4-[2-[(2R)-4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]ethyl]-2-fluorophenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[2-[(2R)-4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]ethyl]-2-fluorophenyl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCc3ccc(C4CCC(=O)NC4=O)c(F)c3)[C@@H](CO)C2)CC1.

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

The InChIKey is WIVDHFZRDVDJGS-GWLFDFPQSA-N. The full InChI is InChI=1S/C46H55BrFN10O5P/c1-5-29-23-38(53-46-51-25-34(47)44(55-46)52-37-10-9-36-42(50-16-15-49-36)43(37)64(3,4)62)40(63-2)24-39(29)57-18-13-30(14-19-57)58-21-20-56(31(26-58)27-59)17-12-28-6-7-32(35(48)22-28)33-8-11-41(60)54-45(33)61/h6-7,9-10,15-16,22-25,30-31,33,59H,5,8,11-14,17-21,26-27H2,1-4H3,(H,54,60,61)(H2,51,52,53,55)/t31-,33?/m1/s1.

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

3-[4-[2-[(2R)-4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]ethyl]-2-fluorophenyl]piperidine-2,6-dione has a molecular weight of 957.89 g/mol, XLogP of 6.34, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(2R)-4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]ethyl]-2-fluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 166947499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).