5-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrazine-2-carboxamide

C46H47BrN13O6P — CID 166947187

About 5-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrazine-2-carboxamide

5-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrazine-2-carboxamide (PubChem CID 166947187) has the molecular formula C46H47BrN13O6P and a molecular weight of 988.84 g/mol. Its IUPAC name is 5-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrazine-2-carboxamide
• PubChem CID: 166947187
• Molecular Formula: C46H47BrN13O6P
• Molecular Weight: 988.84 g/mol
• Exact Mass: 987.27
• IUPAC Name: 5-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrazine-2-carboxamide
• SMILES: COc1cc(N2CCN(C3CN(C(=O)c4cnc(C(=O)Nc5ccc(C6CCC(=O)NC6=O)cc5)cn4)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C46H47BrN13O6P/c1-26-19-34(55-46-52-21-31(47)42(57-46)54-33-11-10-32-40(49-14-13-48-32)41(33)67(3,4)65)38(66-2)20-37(26)59-17-15-58(16-18-59)29-24-60(25-29)45(64)36-23-50-35(22-51-36)44(63)53-28-7-5-27(6-8-28)30-9-12-39(61)56-43(30)62/h5-8,10-11,13-14,19-23,29-30H,9,12,15-18,24-25H2,1-4H3,(H,53,63)(H,56,61,62)(H2,52,54,55,57)
• InChIKey: ZREDBOYYFNBARC-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 229.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.84
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 5-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrazine-2-carboxamide?

The IUPAC name of 5-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrazine-2-carboxamide (CID 166947187) is 5-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrazine-2-carboxamide.

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

The canonical SMILES for 5-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrazine-2-carboxamide is COc1cc(N2CCN(C3CN(C(=O)c4cnc(C(=O)Nc5ccc(C6CCC(=O)NC6=O)cc5)cn4)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

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

The InChIKey is ZREDBOYYFNBARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47BrN13O6P/c1-26-19-34(55-46-52-21-31(47)42(57-46)54-33-11-10-32-40(49-14-13-48-32)41(33)67(3,4)65)38(66-2)20-37(26)59-17-15-58(16-18-59)29-24-60(25-29)45(64)36-23-50-35(22-51-36)44(63)53-28-7-5-27(6-8-28)30-9-12-39(61)56-43(30)62/h5-8,10-11,13-14,19-23,29-30H,9,12,15-18,24-25H2,1-4H3,(H,53,63)(H,56,61,62)(H2,52,54,55,57).

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

5-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrazine-2-carboxamide has a molecular weight of 988.84 g/mol, XLogP of 5.44, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]azetidine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 166947187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).