4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C41H38FN9O4 — CID 168872621

About 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 168872621) has the molecular formula C41H38FN9O4 and a molecular weight of 739.81 g/mol. Its IUPAC name is 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 168872621
• Molecular Formula: C41H38FN9O4
• Molecular Weight: 739.81 g/mol
• Exact Mass: 739.30
• IUPAC Name: 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(N3CCN(Cc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C41H38FN9O4/c1-25-4-7-30(20-35(25)47-41-44-14-12-34(46-41)27-3-2-13-43-22-27)45-38(53)26-5-8-31(9-6-26)50-17-15-49(16-18-50)23-29-19-28-24-51(40(55)32(28)21-33(29)42)36-10-11-37(52)48-39(36)54/h2-9,12-14,19-22,36H,10-11,15-18,23-24H2,1H3,(H,45,53)(H,44,46,47)(H,48,52,54)
• InChIKey: VJNPFWYPDPFPDQ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 152.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.81
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The IUPAC name of 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 168872621) is 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The canonical SMILES for 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(N3CCN(Cc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The InChIKey is VJNPFWYPDPFPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38FN9O4/c1-25-4-7-30(20-35(25)47-41-44-14-12-34(46-41)27-3-2-13-43-22-27)45-38(53)26-5-8-31(9-6-26)50-17-15-49(16-18-50)23-29-19-28-24-51(40(55)32(28)21-33(29)42)36-10-11-37(52)48-39(36)54/h2-9,12-14,19-22,36H,10-11,15-18,23-24H2,1H3,(H,45,53)(H,44,46,47)(H,48,52,54).

What are the key properties of 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 739.81 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 168872621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).