5-[4-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C51H59BrFN12O6P — CID 169029196

About 5-[4-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[4-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 169029196) has the molecular formula C51H59BrFN12O6P and a molecular weight of 1065.99 g/mol. Its IUPAC name is 5-[4-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 169029196
• Molecular Formula: C51H59BrFN12O6P
• Molecular Weight: 1065.99 g/mol
• Exact Mass: 1064.36
• IUPAC Name: 5-[4-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CC3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)CC1
• InChI: InChI=1S/C51H59BrFN12O6P/c1-5-31-24-39(58-51-56-28-35(52)47(60-51)57-38-7-6-37-45(55-15-14-54-37)46(38)72(3,4)70)43(71-2)27-41(31)63-18-12-32(13-19-63)62-22-20-61(21-23-62)29-30-10-16-64(17-11-30)42-26-34-33(25-36(42)53)49(68)65(50(34)69)40-8-9-44(66)59-48(40)67/h6-7,14-15,24-28,30,32,40H,5,8-13,16-23,29H2,1-4H3,(H,59,66,67)(H2,56,57,58,60)
• InChIKey: AJBPYRFTYVNXGD-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 198.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.99
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
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-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[4-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 169029196) is 5-[4-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

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

The canonical SMILES for 5-[4-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CC3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)CC1.

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

The InChIKey is AJBPYRFTYVNXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59BrFN12O6P/c1-5-31-24-39(58-51-56-28-35(52)47(60-51)57-38-7-6-37-45(55-15-14-54-37)46(38)72(3,4)70)43(71-2)27-41(31)63-18-12-32(13-19-63)62-22-20-61(21-23-62)29-30-10-16-64(17-11-30)42-26-34-33(25-36(42)53)49(68)65(50(34)69)40-8-9-44(66)59-48(40)67/h6-7,14-15,24-28,30,32,40H,5,8-13,16-23,29H2,1-4H3,(H,59,66,67)(H2,56,57,58,60).

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

5-[4-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 1065.99 g/mol, XLogP of 6.53, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 169029196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).