5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C47H50BrF3N11O6P — CID 165124619

About 5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 165124619) has the molecular formula C47H50BrF3N11O6P and a molecular weight of 1032.86 g/mol. Its IUPAC name is 5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]-4-fluoropiperidin-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-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 165124619
• Molecular Formula: C47H50BrF3N11O6P
• Molecular Weight: 1032.86 g/mol
• Exact Mass: 1031.28
• IUPAC Name: 5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: COc1cc(N2CCN(CCC3(F)CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc(F)cc2P(C)(C)=O)n1
• InChI: InChI=1S/C47H50BrF3N11O6P/c1-58-26-27(24-53-58)29-21-35(55-46-52-25-32(48)42(57-46)54-34-6-5-28(49)19-40(34)69(3,4)67)39(68-2)23-37(29)61-17-15-59(16-18-61)12-9-47(51)10-13-60(14-11-47)38-22-31-30(20-33(38)50)44(65)62(45(31)66)36-7-8-41(63)56-43(36)64/h5-6,19-26,36H,7-18H2,1-4H3,(H,56,63,64)(H2,52,54,55,57)
• InChIKey: MQQZYAOOHXREDH-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 187.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.86
LogP ≤ 5	6.58
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-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]-4-fluoropiperidin-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-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 165124619) is 5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]-4-fluoropiperidin-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-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]-4-fluoropiperidin-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-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is COc1cc(N2CCN(CCC3(F)CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc(F)cc2P(C)(C)=O)n1.

What is the InChIKey of 5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The InChIKey is MQQZYAOOHXREDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50BrF3N11O6P/c1-58-26-27(24-53-58)29-21-35(55-46-52-25-32(48)42(57-46)54-34-6-5-28(49)19-40(34)69(3,4)67)39(68-2)23-37(29)61-17-15-59(16-18-61)12-9-47(51)10-13-60(14-11-47)38-22-31-30(20-33(38)50)44(65)62(45(31)66)36-7-8-41(63)56-43(36)64/h5-6,19-26,36H,7-18H2,1-4H3,(H,56,63,64)(H2,52,54,55,57).

What are the key properties of 5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 1032.86 g/mol, XLogP of 6.58, 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-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 165124619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).