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

C47H52BrN14O6P — CID 169029406

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

5-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 169029406) has the molecular formula C47H52BrN14O6P and a molecular weight of 1019.90 g/mol. Its IUPAC name is 5-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 169029406
• Molecular Formula: C47H52BrN14O6P
• Molecular Weight: 1019.90 g/mol
• Exact Mass: 1018.31
• IUPAC Name: 5-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)c3nc(C(=O)Nc4ccc(C5CCC(=O)NC5=O)cc4)n[nH]3)CC2)CC1
• InChI: InChI=1S/C47H52BrN14O6P/c1-5-27-24-35(54-47-51-26-32(48)41(57-47)53-34-12-11-33-39(50-17-16-49-33)40(34)69(3,4)67)37(68-2)25-36(27)61-18-14-30(15-19-61)60-20-22-62(23-21-60)46(66)43-56-42(58-59-43)45(65)52-29-8-6-28(7-9-29)31-10-13-38(63)55-44(31)64/h6-9,11-12,16-17,24-26,30-31H,5,10,13-15,18-23H2,1-4H3,(H,52,65)(H,55,63,64)(H,56,58,59)(H2,51,53,54,57)
• InChIKey: KNEGMDOYNDNXQG-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 245.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.90
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	5
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-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1H-1,2,4-triazole-3-carboxamide (CID 169029406) is 5-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1H-1,2,4-triazole-3-carboxamide.

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

The canonical SMILES for 5-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1H-1,2,4-triazole-3-carboxamide is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)c3nc(C(=O)Nc4ccc(C5CCC(=O)NC5=O)cc4)n[nH]3)CC2)CC1.

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

The InChIKey is KNEGMDOYNDNXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52BrN14O6P/c1-5-27-24-35(54-47-51-26-32(48)41(57-47)53-34-12-11-33-39(50-17-16-49-33)40(34)69(3,4)67)37(68-2)25-36(27)61-18-14-30(15-19-61)60-20-22-62(23-21-60)46(66)43-56-42(58-59-43)45(65)52-29-8-6-28(7-9-29)31-10-13-38(63)55-44(31)64/h6-9,11-12,16-17,24-26,30-31H,5,10,13-15,18-23H2,1-4H3,(H,52,65)(H,55,63,64)(H,56,58,59)(H2,51,53,54,57).

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

5-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 1019.90 g/mol, XLogP of 5.81, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 169029406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).