4-[[4-[6-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxo-5,6,7,7a-tetrahydroisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide

C53H63N9O7 — CID 129086836

About 4-[[4-[6-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxo-5,6,7,7a-tetrahydroisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide

4-[[4-[6-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxo-5,6,7,7a-tetrahydroisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 129086836) has the molecular formula C53H63N9O7 and a molecular weight of 938.14 g/mol. Its IUPAC name is 4-[[4-[6-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxo-5,6,7,7a-tetrahydroisoindol-4-yl]amino]-2-oxoethoxy]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-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxo-5,6,7,7a-tetrahydroisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 129086836
• Molecular Formula: C53H63N9O7
• Molecular Weight: 938.14 g/mol
• Exact Mass: 937.49
• IUPAC Name: 4-[[4-[6-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxo-5,6,7,7a-tetrahydroisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: C=C1CCC(N2C(=O)C3=C(NC(=O)COCCOCCCCCCN4CCN(Cc5ccc(C(=O)Nc6ccc(C)c(Nc7nccc(-c8ccccc8)n7)c6)cc5)CC4)CCCC3C2=O)C(=O)N1
• InChI: InChI=1S/C53H63N9O7/c1-36-15-21-41(33-45(36)59-53-54-24-23-43(58-53)39-11-6-5-7-12-39)56-49(64)40-19-17-38(18-20-40)34-61-28-26-60(27-29-61)25-8-3-4-9-30-68-31-32-69-35-47(63)57-44-14-10-13-42-48(44)52(67)62(51(42)66)46-22-16-37(2)55-50(46)65/h5-7,11-12,15,17-21,23-24,33,42,46H,2-4,8-10,13-14,16,22,25-32,34-35H2,1H3,(H,55,65)(H,56,64)(H,57,63)(H,54,58,59)
• InChIKey: OBBFXBNCIWAJAJ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 187.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.14
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxo-5,6,7,7a-tetrahydroisoindol-4-yl]amino]-2-oxoethoxy]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-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxo-5,6,7,7a-tetrahydroisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide (CID 129086836) is 4-[[4-[6-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxo-5,6,7,7a-tetrahydroisoindol-4-yl]amino]-2-oxoethoxy]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-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxo-5,6,7,7a-tetrahydroisoindol-4-yl]amino]-2-oxoethoxy]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-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxo-5,6,7,7a-tetrahydroisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide is C=C1CCC(N2C(=O)C3=C(NC(=O)COCCOCCCCCCN4CCN(Cc5ccc(C(=O)Nc6ccc(C)c(Nc7nccc(-c8ccccc8)n7)c6)cc5)CC4)CCCC3C2=O)C(=O)N1.

What is the InChIKey of 4-[[4-[6-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxo-5,6,7,7a-tetrahydroisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide?

The InChIKey is OBBFXBNCIWAJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H63N9O7/c1-36-15-21-41(33-45(36)59-53-54-24-23-43(58-53)39-11-6-5-7-12-39)56-49(64)40-19-17-38(18-20-40)34-61-28-26-60(27-29-61)25-8-3-4-9-30-68-31-32-69-35-47(63)57-44-14-10-13-42-48(44)52(67)62(51(42)66)46-22-16-37(2)55-50(46)65/h5-7,11-12,15,17-21,23-24,33,42,46H,2-4,8-10,13-14,16,22,25-32,34-35H2,1H3,(H,55,65)(H,56,64)(H,57,63)(H,54,58,59).

What are the key properties of 4-[[4-[6-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxo-5,6,7,7a-tetrahydroisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide?

4-[[4-[6-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxo-5,6,7,7a-tetrahydroisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 938.14 g/mol, XLogP of 6.49, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[6-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxo-5,6,7,7a-tetrahydroisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]hexyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 129086836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).