3-[6-[4-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C51H56BrFN11O5P — CID 169228192

About 3-[6-[4-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169228192) has the molecular formula C51H56BrFN11O5P and a molecular weight of 1032.96 g/mol. Its IUPAC name is 3-[6-[4-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169228192
• Molecular Formula: C51H56BrFN11O5P
• Molecular Weight: 1032.96 g/mol
• Exact Mass: 1031.34
• IUPAC Name: 3-[6-[4-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCN(CCC3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C51H56BrFN11O5P/c1-60-29-34(27-55-60)36-25-41(57-51-54-28-38(52)48(59-51)56-40-10-9-32-7-5-6-8-35(32)47(40)70(3,4)68)45(69-2)26-43(36)63-21-19-61(20-22-63)16-13-31-14-17-62(18-15-31)44-23-33-30-64(50(67)37(33)24-39(44)53)42-11-12-46(65)58-49(42)66/h5-10,23-29,31,42H,11-22,30H2,1-4H3,(H,58,65,66)(H2,54,56,57,59)
• InChIKey: LIBUYQFQPZMHLG-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 170.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.96
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[4-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169228192) is 3-[6-[4-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCN(CCC3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1.

What is the InChIKey of 3-[6-[4-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is LIBUYQFQPZMHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56BrFN11O5P/c1-60-29-34(27-55-60)36-25-41(57-51-54-28-38(52)48(59-51)56-40-10-9-32-7-5-6-8-35(32)47(40)70(3,4)68)45(69-2)26-43(36)63-21-19-61(20-22-63)16-13-31-14-17-62(18-15-31)44-23-33-30-64(50(67)37(33)24-39(44)53)42-11-12-46(65)58-49(42)66/h5-10,23-29,31,42H,11-22,30H2,1-4H3,(H,58,65,66)(H2,54,56,57,59).

What are the key properties of 3-[6-[4-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1032.96 g/mol, XLogP of 7.87, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169228192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).