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

C51H63N12O6P — CID 165124629

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

4-[5-[4-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 165124629) has the molecular formula C51H63N12O6P and a molecular weight of 971.12 g/mol. Its IUPAC name is 4-[5-[4-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[5-[4-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 165124629
• Molecular Formula: C51H63N12O6P
• Molecular Weight: 971.12 g/mol
• Exact Mass: 970.47
• IUPAC Name: 4-[5-[4-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCN(C3CCN(CCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(C)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C51H63N12O6P/c1-33-30-53-51(58-47(33)55-38-13-7-8-15-44(38)70(4,5)68)56-40-28-37(34-31-54-59(2)32-34)42(29-43(40)69-3)62-26-24-61(25-27-62)35-18-22-60(23-19-35)21-10-6-9-20-52-39-14-11-12-36-46(39)50(67)63(49(36)66)41-16-17-45(64)57-48(41)65/h7-8,11-15,28-32,35,41,52H,6,9-10,16-27H2,1-5H3,(H,57,64,65)(H2,53,55,56,58)
• InChIKey: YQINEVAEFLZFFS-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 199.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.12
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of 4-[5-[4-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 165124629) is 4-[5-[4-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[5-[4-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCN(C3CCN(CCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(C)c(Nc2ccccc2P(C)(C)=O)n1.

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

The InChIKey is YQINEVAEFLZFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63N12O6P/c1-33-30-53-51(58-47(33)55-38-13-7-8-15-44(38)70(4,5)68)56-40-28-37(34-31-54-59(2)32-34)42(29-43(40)69-3)62-26-24-61(25-27-62)35-18-22-60(23-19-35)21-10-6-9-20-52-39-14-11-12-36-46(39)50(67)63(49(36)66)41-16-17-45(64)57-48(41)65/h7-8,11-15,28-32,35,41,52H,6,9-10,16-27H2,1-5H3,(H,57,64,65)(H2,53,55,56,58).

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

4-[5-[4-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 971.12 g/mol, XLogP of 6.20, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[4-[4-[[4-(2-dimethylphosphorylanilino)-5-methylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 165124629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).