5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphanyl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C57H63BrFN12O5P — CID 175549369

About 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphanyl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphanyl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175549369) has the molecular formula C57H63BrFN12O5P and a molecular weight of 1126.09 g/mol. Its IUPAC name is 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphanyl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphanyl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 175549369
• Molecular Formula: C57H63BrFN12O5P
• Molecular Weight: 1126.09 g/mol
• Exact Mass: 1124.39
• IUPAC Name: 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphanyl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCC(N3CCN(CC4(F)CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc(-c3ccccc3)cc2P(C)C)n1
• InChI: InChI=1S/C57H63BrFN12O5P/c1-66-34-38(32-61-66)42-30-46(63-56-60-33-44(58)52(65-56)62-45-13-10-37(28-50(45)77(3)4)36-8-6-5-7-9-36)49(76-2)31-48(42)70-20-16-39(17-21-70)69-26-24-67(25-27-69)35-57(59)18-22-68(23-19-57)40-11-12-41-43(29-40)55(75)71(54(41)74)47-14-15-51(72)64-53(47)73/h5-13,28-34,39,47H,14-27,35H2,1-4H3,(H,64,72,73)(H2,60,62,63,65)
• InChIKey: UECQRVSUJKAKLU-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 173.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.09
LogP ≤ 5	8.17
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-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphanyl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphanyl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175549369) is 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphanyl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphanyl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphanyl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCC(N3CCN(CC4(F)CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc(-c3ccccc3)cc2P(C)C)n1.

What is the InChIKey of 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphanyl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is UECQRVSUJKAKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H63BrFN12O5P/c1-66-34-38(32-61-66)42-30-46(63-56-60-33-44(58)52(65-56)62-45-13-10-37(28-50(45)77(3)4)36-8-6-5-7-9-36)49(76-2)31-48(42)70-20-16-39(17-21-70)69-26-24-67(25-27-69)35-57(59)18-22-68(23-19-57)40-11-12-41-43(29-40)55(75)71(54(41)74)47-14-15-51(72)64-53(47)73/h5-13,28-34,39,47H,14-27,35H2,1-4H3,(H,64,72,73)(H2,60,62,63,65).

What are the key properties of 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphanyl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphanyl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1126.09 g/mol, XLogP of 8.17, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphanyl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175549369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).