5-[[3-[[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]cyclobutyl]-methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione

C51H62BrN12O6P — CID 170134903

About 5-[[3-[[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]cyclobutyl]-methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione

5-[[3-[[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]cyclobutyl]-methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170134903) has the molecular formula C51H62BrN12O6P and a molecular weight of 1050.01 g/mol. Its IUPAC name is 5-[[3-[[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]cyclobutyl]-methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[3-[[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]cyclobutyl]-methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170134903
• Molecular Formula: C51H62BrN12O6P
• Molecular Weight: 1050.01 g/mol
• Exact Mass: 1048.38
• IUPAC Name: 5-[[3-[[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]cyclobutyl]-methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CC3CC(N(C)c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4O)C5=O)C3)CC2)CC1
• InChI: InChI=1S/C51H62BrN12O6P/c1-6-31-25-40(57-51-55-28-37(52)47(59-51)56-39-10-9-38-45(54-16-15-53-38)46(39)71(4,5)69)43(70-3)27-42(31)63-17-13-32(14-18-63)62-21-19-61(20-22-62)29-30-23-34(24-30)60(2)33-7-8-35-36(26-33)50(68)64(49(35)67)41-11-12-44(65)58-48(41)66/h7-10,15-16,25-28,30,32,34,41,48,66H,6,11-14,17-24,29H2,1-5H3,(H,58,65)(H2,55,56,57,59)
• InChIKey: ALWRCXMAQFLUEG-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 201.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.01
LogP ≤ 5	6.18
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-[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]cyclobutyl]-methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[3-[[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]cyclobutyl]-methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione (CID 170134903) is 5-[[3-[[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]cyclobutyl]-methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[[3-[[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]cyclobutyl]-methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[[3-[[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]cyclobutyl]-methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CC3CC(N(C)c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4O)C5=O)C3)CC2)CC1.

What is the InChIKey of 5-[[3-[[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]cyclobutyl]-methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is ALWRCXMAQFLUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62BrN12O6P/c1-6-31-25-40(57-51-55-28-37(52)47(59-51)56-39-10-9-38-45(54-16-15-53-38)46(39)71(4,5)69)43(70-3)27-42(31)63-17-13-32(14-18-63)62-21-19-61(20-22-62)29-30-23-34(24-30)60(2)33-7-8-35-36(26-33)50(68)64(49(35)67)41-11-12-44(65)58-48(41)66/h7-10,15-16,25-28,30,32,34,41,48,66H,6,11-14,17-24,29H2,1-5H3,(H,58,65)(H2,55,56,57,59).

What are the key properties of 5-[[3-[[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]cyclobutyl]-methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?

5-[[3-[[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]cyclobutyl]-methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1050.01 g/mol, XLogP of 6.18, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[[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]cyclobutyl]-methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170134903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).