N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidine-3-carboxamide

C45H53BrN11O5P — CID 166947593

About N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidine-3-carboxamide

N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidine-3-carboxamide (PubChem CID 166947593) has the molecular formula C45H53BrN11O5P and a molecular weight of 938.87 g/mol. Its IUPAC name is N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidine-3-carboxamide
• PubChem CID: 166947593
• Molecular Formula: C45H53BrN11O5P
• Molecular Weight: 938.87 g/mol
• Exact Mass: 937.32
• IUPAC Name: N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidine-3-carboxamide
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(NCCNC(=O)C2CN(c3cccc(C4CCC(=O)NC4=O)c3)C2)CC1
• InChI: InChI=1S/C45H53BrN11O5P/c1-5-27-22-36(53-45-51-24-33(46)42(55-45)52-35-11-10-34-40(49-17-16-48-34)41(35)63(3,4)61)38(62-2)23-37(27)56-19-13-30(14-20-56)47-15-18-50-43(59)29-25-57(26-29)31-8-6-7-28(21-31)32-9-12-39(58)54-44(32)60/h6-8,10-11,16-17,21-24,29-30,32,47H,5,9,12-15,18-20,25-26H2,1-4H3,(H,50,59)(H,54,58,60)(H2,51,52,53,55)
• InChIKey: ZGCAOHQPNCADIS-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 195.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.87
LogP ≤ 5	5.82
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 N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidine-3-carboxamide?

The IUPAC name of N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidine-3-carboxamide (CID 166947593) is N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidine-3-carboxamide.

What is the SMILES notation for N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidine-3-carboxamide?

The canonical SMILES for N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidine-3-carboxamide is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(NCCNC(=O)C2CN(c3cccc(C4CCC(=O)NC4=O)c3)C2)CC1.

What is the InChIKey of N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidine-3-carboxamide?

The InChIKey is ZGCAOHQPNCADIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53BrN11O5P/c1-5-27-22-36(53-45-51-24-33(46)42(55-45)52-35-11-10-34-40(49-17-16-48-34)41(35)63(3,4)61)38(62-2)23-37(27)56-19-13-30(14-20-56)47-15-18-50-43(59)29-25-57(26-29)31-8-6-7-28(21-31)32-9-12-39(58)54-44(32)60/h6-8,10-11,16-17,21-24,29-30,32,47H,5,9,12-15,18-20,25-26H2,1-4H3,(H,50,59)(H,54,58,60)(H2,51,52,53,55).

What are the key properties of N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidine-3-carboxamide?

N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidine-3-carboxamide has a molecular weight of 938.87 g/mol, XLogP of 5.82, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidine-3-carboxamide is sourced from PubChem (CID 166947593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).