4-[[4-[6-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide

C60H73N9O12 — CID 155202540

About 4-[[4-[6-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide

4-[[4-[6-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 155202540) has the molecular formula C60H73N9O12 and a molecular weight of 1112.29 g/mol. Its IUPAC name is 4-[[4-[6-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[6-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 155202540
• Molecular Formula: C60H73N9O12
• Molecular Weight: 1112.29 g/mol
• Exact Mass: 1111.54
• IUPAC Name: 4-[[4-[6-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(CCCCCCOCCOCCOCCOCCOCCOCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1Nc1nccc(-c2ccccc2)n1
• InChI: InChI=1S/C60H73N9O12/c1-43-14-19-47(40-51(43)65-60-61-23-22-49(64-60)45-10-5-4-6-11-45)62-56(72)46-17-15-44(16-18-46)41-68-27-25-67(26-28-68)24-7-2-3-8-29-76-30-31-77-32-33-78-34-35-79-36-37-80-38-39-81-42-54(71)63-50-13-9-12-48-55(50)59(75)69(58(48)74)52-20-21-53(70)66-57(52)73/h4-6,9-19,22-23,40,52H,2-3,7-8,20-21,24-39,41-42H2,1H3,(H,62,72)(H,63,71)(H,61,64,65)(H,66,70,73)
• InChIKey: XFFFYGGDKKVZBW-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 241.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.29
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-[6-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide?

The IUPAC name of 4-[[4-[6-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide (CID 155202540) is 4-[[4-[6-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for 4-[[4-[6-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide?

The canonical SMILES for 4-[[4-[6-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(CCCCCCOCCOCCOCCOCCOCCOCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1Nc1nccc(-c2ccccc2)n1.

What is the InChIKey of 4-[[4-[6-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide?

The InChIKey is XFFFYGGDKKVZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H73N9O12/c1-43-14-19-47(40-51(43)65-60-61-23-22-49(64-60)45-10-5-4-6-11-45)62-56(72)46-17-15-44(16-18-46)41-68-27-25-67(26-28-68)24-7-2-3-8-29-76-30-31-77-32-33-78-34-35-79-36-37-80-38-39-81-42-54(71)63-50-13-9-12-48-55(50)59(75)69(58(48)74)52-20-21-53(70)66-57(52)73/h4-6,9-19,22-23,40,52H,2-3,7-8,20-21,24-39,41-42H2,1H3,(H,62,72)(H,63,71)(H,61,64,65)(H,66,70,73).

What are the key properties of 4-[[4-[6-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide?

4-[[4-[6-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 1112.29 g/mol, XLogP of 6.27, 33 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[6-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 155202540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).