5-[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]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C51H54BrFN11O6P — CID 169228214

About 5-[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]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[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]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 169228214) has the molecular formula C51H54BrFN11O6P and a molecular weight of 1046.94 g/mol. Its IUPAC name is 5-[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]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[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]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 169228214
• Molecular Formula: C51H54BrFN11O6P
• Molecular Weight: 1046.94 g/mol
• Exact Mass: 1045.32
• IUPAC Name: 5-[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]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: COc1cc(N2CCN(CCC3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C51H54BrFN11O6P/c1-60-29-32(27-55-60)34-24-40(57-51-54-28-37(52)47(59-51)56-39-10-9-31-7-5-6-8-33(31)46(39)71(3,4)69)44(70-2)26-42(34)63-21-19-61(20-22-63)16-13-30-14-17-62(18-15-30)43-25-36-35(23-38(43)53)49(67)64(50(36)68)41-11-12-45(65)58-48(41)66/h5-10,23-30,41H,11-22H2,1-4H3,(H,58,65,66)(H2,54,56,57,59)
• InChIKey: WDJPOILHKQLGSC-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 187.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.94
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[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]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[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]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 169228214) is 5-[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]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

What is the SMILES notation for 5-[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]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The canonical SMILES for 5-[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]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is COc1cc(N2CCN(CCC3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1.

What is the InChIKey of 5-[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]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The InChIKey is WDJPOILHKQLGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54BrFN11O6P/c1-60-29-32(27-55-60)34-24-40(57-51-54-28-37(52)47(59-51)56-39-10-9-31-7-5-6-8-33(31)46(39)71(3,4)69)44(70-2)26-42(34)63-21-19-61(20-22-63)16-13-30-14-17-62(18-15-30)43-25-36-35(23-38(43)53)49(67)64(50(36)68)41-11-12-45(65)58-48(41)66/h5-10,23-30,41H,11-22H2,1-4H3,(H,58,65,66)(H2,54,56,57,59).

What are the key properties of 5-[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]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

5-[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]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 1046.94 g/mol, XLogP of 7.51, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[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]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 169228214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).