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

C46H49BrN13O6P — CID 169029210

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

2-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1H-imidazole-5-carboxamide (PubChem CID 169029210) has the molecular formula C46H49BrN13O6P and a molecular weight of 990.86 g/mol. Its IUPAC name is 2-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1H-imidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1H-imidazole-5-carboxamide
• PubChem CID: 169029210
• Molecular Formula: C46H49BrN13O6P
• Molecular Weight: 990.86 g/mol
• Exact Mass: 989.28
• IUPAC Name: 2-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1H-imidazole-5-carboxamide
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCN(C2CN(C(=O)c3ncc(C(=O)Nc4ccc(C5CCC(=O)NC5=O)cc4)[nH]3)C2)CC1
• InChI: InChI=1S/C46H49BrN13O6P/c1-5-26-20-34(55-46-51-22-31(47)41(57-46)53-33-12-11-32-39(49-15-14-48-32)40(33)67(3,4)65)37(66-2)21-36(26)59-18-16-58(17-19-59)29-24-60(25-29)45(64)42-50-23-35(54-42)44(63)52-28-8-6-27(7-9-28)30-10-13-38(61)56-43(30)62/h6-9,11-12,14-15,20-23,29-30H,5,10,13,16-19,24-25H2,1-4H3,(H,50,54)(H,52,63)(H,56,61,62)(H2,51,53,55,57)
• InChIKey: NCYLOFYUWLNOFM-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 232.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.86
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of 2-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1H-imidazole-5-carboxamide (CID 169029210) is 2-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1H-imidazole-5-carboxamide.

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

The canonical SMILES for 2-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1H-imidazole-5-carboxamide is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCN(C2CN(C(=O)c3ncc(C(=O)Nc4ccc(C5CCC(=O)NC5=O)cc4)[nH]3)C2)CC1.

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

The InChIKey is NCYLOFYUWLNOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49BrN13O6P/c1-5-26-20-34(55-46-51-22-31(47)41(57-46)53-33-12-11-32-39(49-15-14-48-32)40(33)67(3,4)65)37(66-2)21-36(26)59-18-16-58(17-19-59)29-24-60(25-29)45(64)42-50-23-35(54-42)44(63)52-28-8-6-27(7-9-28)30-10-13-38(61)56-43(30)62/h6-9,11-12,14-15,20-23,29-30H,5,10,13,16-19,24-25H2,1-4H3,(H,50,54)(H,52,63)(H,56,61,62)(H2,51,53,55,57).

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

2-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1H-imidazole-5-carboxamide has a molecular weight of 990.86 g/mol, XLogP of 5.63, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 169029210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).