3-[6-[[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-methylamino]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H45BrFN10O5P — CID 168871223

About 3-[6-[[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-methylamino]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-methylamino]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168871223) has the molecular formula C42H45BrFN10O5P and a molecular weight of 899.76 g/mol. Its IUPAC name is 3-[6-[[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-methylamino]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-methylamino]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 168871223
• Molecular Formula: C42H45BrFN10O5P
• Molecular Weight: 899.76 g/mol
• Exact Mass: 898.25
• IUPAC Name: 3-[6-[[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-methylamino]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(N(C)Cc3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C42H45BrFN10O5P/c1-23-16-32(49-42-47-20-28(43)39(51-42)48-31-7-6-30-37(46-13-12-45-30)38(31)60(4,5)58)35(59-3)19-34(23)53-14-10-26(11-15-53)52(2)21-25-17-24-22-54(41(57)27(24)18-29(25)44)33-8-9-36(55)50-40(33)56/h6-7,12-13,16-20,26,33H,8-11,14-15,21-22H2,1-5H3,(H,50,55,56)(H2,47,48,49,51)
• InChIKey: GTUBXNCFQMQFAF-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 174.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.76
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 3-[6-[[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-methylamino]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-methylamino]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168871223) is 3-[6-[[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-methylamino]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-methylamino]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-methylamino]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCC(N(C)Cc3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

What is the InChIKey of 3-[6-[[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-methylamino]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GTUBXNCFQMQFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45BrFN10O5P/c1-23-16-32(49-42-47-20-28(43)39(51-42)48-31-7-6-30-37(46-13-12-45-30)38(31)60(4,5)58)35(59-3)19-34(23)53-14-10-26(11-15-53)52(2)21-25-17-24-22-54(41(57)27(24)18-29(25)44)33-8-9-36(55)50-40(33)56/h6-7,12-13,16-20,26,33H,8-11,14-15,21-22H2,1-5H3,(H,50,55,56)(H2,47,48,49,51).

What are the key properties of 3-[6-[[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-methylamino]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-methylamino]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 899.76 g/mol, XLogP of 6.24, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-methylamino]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168871223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).