4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C38H33FN8O4 — CID 168871294

About 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 168871294) has the molecular formula C38H33FN8O4 and a molecular weight of 684.73 g/mol. Its IUPAC name is 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 168871294
• Molecular Formula: C38H33FN8O4
• Molecular Weight: 684.73 g/mol
• Exact Mass: 684.26
• IUPAC Name: 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CNCc3cc(F)c4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C38H33FN8O4/c1-22-4-9-28(17-31(22)45-38-42-14-12-30(44-38)26-3-2-13-40-20-26)43-35(49)25-7-5-23(6-8-25)18-41-19-24-15-27-21-47(37(51)34(27)29(39)16-24)32-10-11-33(48)46-36(32)50/h2-9,12-17,20,32,41H,10-11,18-19,21H2,1H3,(H,43,49)(H,42,44,45)(H,46,48,50)
• InChIKey: PLNJNJNAWCJQHQ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 158.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.73
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The IUPAC name of 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 168871294) is 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The canonical SMILES for 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(CNCc3cc(F)c4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The InChIKey is PLNJNJNAWCJQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33FN8O4/c1-22-4-9-28(17-31(22)45-38-42-14-12-30(44-38)26-3-2-13-40-20-26)43-35(49)25-7-5-23(6-8-25)18-41-19-24-15-27-21-47(37(51)34(27)29(39)16-24)32-10-11-33(48)46-36(32)50/h2-9,12-17,20,32,41H,10-11,18-19,21H2,1H3,(H,43,49)(H,42,44,45)(H,46,48,50).

What are the key properties of 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 684.73 g/mol, XLogP of 5.03, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 168871294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).