4-[5-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C46H54N11O6P — CID 165124717

About 4-[5-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[5-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 165124717) has the molecular formula C46H54N11O6P and a molecular weight of 887.98 g/mol. Its IUPAC name is 4-[5-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[5-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 165124717
• Molecular Formula: C46H54N11O6P
• Molecular Weight: 887.98 g/mol
• Exact Mass: 887.40
• IUPAC Name: 4-[5-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCN(CCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(C)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C46H54N11O6P/c1-29-26-48-46(53-42(29)50-33-13-7-8-15-39(33)64(4,5)62)51-35-24-32(30-27-49-54(2)28-30)37(25-38(35)63-3)56-22-20-55(21-23-56)19-10-6-9-18-47-34-14-11-12-31-41(34)45(61)57(44(31)60)36-16-17-40(58)52-43(36)59/h7-8,11-15,24-28,36,47H,6,9-10,16-23H2,1-5H3,(H,52,58,59)(H2,48,50,51,53)
• InChIKey: SDZVOGPDPHKPLC-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 196.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.98
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[5-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 165124717) is 4-[5-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[5-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[5-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCN(CCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(C)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 4-[5-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is SDZVOGPDPHKPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N11O6P/c1-29-26-48-46(53-42(29)50-33-13-7-8-15-39(33)64(4,5)62)51-35-24-32(30-27-49-54(2)28-30)37(25-38(35)63-3)56-22-20-55(21-23-56)19-10-6-9-18-47-34-14-11-12-31-41(34)45(61)57(44(31)60)36-16-17-40(58)52-43(36)59/h7-8,11-15,24-28,36,47H,6,9-10,16-23H2,1-5H3,(H,52,58,59)(H2,48,50,51,53).

What are the key properties of 4-[5-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[5-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 887.98 g/mol, XLogP of 5.73, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 165124717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).