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

C43H40FN9O5 — CID 168916781

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

4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 168916781) has the molecular formula C43H40FN9O5 and a molecular weight of 781.85 g/mol. Its IUPAC name is 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-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)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 168916781
• Molecular Formula: C43H40FN9O5
• Molecular Weight: 781.85 g/mol
• Exact Mass: 781.31
• IUPAC Name: 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(N3CCC(N(C)Cc4cc(F)c5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C43H40FN9O5/c1-25-5-8-29(22-35(25)49-43-46-17-13-34(48-43)28-4-3-16-45-23-28)47-39(55)27-6-9-31(10-7-27)52-18-14-30(15-19-52)51(2)24-26-20-32-38(33(44)21-26)42(58)53(41(32)57)36-11-12-37(54)50-40(36)56/h3-10,13,16-17,20-23,30,36H,11-12,14-15,18-19,24H2,1-2H3,(H,47,55)(H,46,48,49)(H,50,54,56)
• InChIKey: ZCQDUFUVCMWDPR-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 169.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.85
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-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)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 168916781) is 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-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)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-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)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(N3CCC(N(C)Cc4cc(F)c5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

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

The InChIKey is ZCQDUFUVCMWDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40FN9O5/c1-25-5-8-29(22-35(25)49-43-46-17-13-34(48-43)28-4-3-16-45-23-28)47-39(55)27-6-9-31(10-7-27)52-18-14-30(15-19-52)51(2)24-26-20-32-38(33(44)21-26)42(58)53(41(32)57)36-11-12-37(54)50-40(36)56/h3-10,13,16-17,20-23,30,36H,11-12,14-15,18-19,24H2,1-2H3,(H,47,55)(H,46,48,49)(H,50,54,56).

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

4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 781.85 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 168916781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).