5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C57H63ClFN12O6P — CID 166095352

About 5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 166095352) has the molecular formula C57H63ClFN12O6P and a molecular weight of 1097.63 g/mol. Its IUPAC name is 5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 166095352
• Molecular Formula: C57H63ClFN12O6P
• Molecular Weight: 1097.63 g/mol
• Exact Mass: 1096.44
• IUPAC Name: 5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: COc1cc(N2CCN(C3CCN(CC4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccc(-c3ccccc3)cc2P(C)(C)=O)n1
• InChI: InChI=1S/C57H63ClFN12O6P/c1-66-34-38(31-61-66)40-28-46(63-57-60-32-43(58)53(65-57)62-45-11-10-37(26-51(45)78(3,4)76)36-8-6-5-7-9-36)50(77-2)30-48(40)70-24-22-68(23-25-70)39-16-18-67(19-17-39)33-35-14-20-69(21-15-35)49-29-42-41(27-44(49)59)55(74)71(56(42)75)47-12-13-52(72)64-54(47)73/h5-11,26-32,34-35,39,47H,12-25,33H2,1-4H3,(H,64,72,73)(H2,60,62,63,65)
• InChIKey: CPDHRENVRFBRRI-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 190.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.63
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 166095352) is 5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

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

The canonical SMILES for 5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is COc1cc(N2CCN(C3CCN(CC4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccc(-c3ccccc3)cc2P(C)(C)=O)n1.

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

The InChIKey is CPDHRENVRFBRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H63ClFN12O6P/c1-66-34-38(31-61-66)40-28-46(63-57-60-32-43(58)53(65-57)62-45-11-10-37(26-51(45)78(3,4)76)36-8-6-5-7-9-36)50(77-2)30-48(40)70-24-22-68(23-25-70)39-16-18-67(19-17-39)33-35-14-20-69(21-15-35)49-29-42-41(27-44(49)59)55(74)71(56(42)75)47-12-13-52(72)64-54(47)73/h5-11,26-32,34-35,39,47H,12-25,33H2,1-4H3,(H,64,72,73)(H2,60,62,63,65).

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

5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 1097.63 g/mol, XLogP of 7.98, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 166095352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).