4-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C51H56N10O6 — CID 153339740

About 4-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 153339740) has the molecular formula C51H56N10O6 and a molecular weight of 905.07 g/mol. Its IUPAC name is 4-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 153339740
• Molecular Formula: C51H56N10O6
• Molecular Weight: 905.07 g/mol
• Exact Mass: 904.44
• IUPAC Name: 4-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C(=O)CCCCCCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C51H56N10O6/c1-34-15-20-38(30-43(34)57-51-53-25-23-41(56-51)37-10-9-24-52-31-37)54-48(65)36-18-16-35(17-19-36)32-59-26-28-60(29-27-59)47(64)14-7-5-3-2-4-6-13-45(62)55-42-12-8-11-39-40(42)33-61(50(39)67)44-21-22-46(63)58-49(44)66/h8-12,15-20,23-25,30-31,44H,2-7,13-14,21-22,26-29,32-33H2,1H3,(H,54,65)(H,55,62)(H,53,56,57)(H,58,63,66)
• InChIKey: FPNFVWMSIVXIGR-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 198.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.07
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The IUPAC name of 4-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 153339740) is 4-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for 4-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The canonical SMILES for 4-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C(=O)CCCCCCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of 4-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The InChIKey is FPNFVWMSIVXIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56N10O6/c1-34-15-20-38(30-43(34)57-51-53-25-23-41(56-51)37-10-9-24-52-31-37)54-48(65)36-18-16-35(17-19-36)32-59-26-28-60(29-27-59)47(64)14-7-5-3-2-4-6-13-45(62)55-42-12-8-11-39-40(42)33-61(50(39)67)44-21-22-46(63)58-49(44)66/h8-12,15-20,23-25,30-31,44H,2-7,13-14,21-22,26-29,32-33H2,1H3,(H,54,65)(H,55,62)(H,53,56,57)(H,58,63,66).

What are the key properties of 4-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

4-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 905.07 g/mol, XLogP of 7.01, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 153339740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).