3-[6-[1-[1-[2-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H50ClFN8O4 — CID 172590303

About 3-[6-[1-[1-[2-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[1-[2-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 172590303) has the molecular formula C46H50ClFN8O4 and a molecular weight of 833.41 g/mol. Its IUPAC name is 3-[6-[1-[1-[2-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[1-[2-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 172590303
• Molecular Formula: C46H50ClFN8O4
• Molecular Weight: 833.41 g/mol
• Exact Mass: 832.36
• IUPAC Name: 3-[6-[1-[1-[2-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4CCN(C5CCCN(CC(=O)N6CCC(Nc7ncc(Cl)c(-c8cccc(-c9ccc(F)cc9)c8)n7)CC6)C5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H50ClFN8O4/c47-39-25-49-46(52-43(39)33-4-1-3-31(23-33)29-6-9-35(48)10-7-29)50-36-16-21-55(22-17-36)42(58)28-53-18-2-5-37(27-53)54-19-14-30(15-20-54)32-8-11-38-34(24-32)26-56(45(38)60)40-12-13-41(57)51-44(40)59/h1,3-4,6-11,23-25,30,36-37,40H,2,5,12-22,26-28H2,(H,49,50,52)(H,51,57,59)
• InChIKey: XTTREFHUJYTALU-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 131.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.41
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
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 3-[6-[1-[1-[2-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[1-[2-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 172590303) is 3-[6-[1-[1-[2-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[1-[2-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[1-[2-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(C5CCCN(CC(=O)N6CCC(Nc7ncc(Cl)c(-c8cccc(-c9ccc(F)cc9)c8)n7)CC6)C5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[1-[1-[2-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XTTREFHUJYTALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50ClFN8O4/c47-39-25-49-46(52-43(39)33-4-1-3-31(23-33)29-6-9-35(48)10-7-29)50-36-16-21-55(22-17-36)42(58)28-53-18-2-5-37(27-53)54-19-14-30(15-20-54)32-8-11-38-34(24-32)26-56(45(38)60)40-12-13-41(57)51-44(40)59/h1,3-4,6-11,23-25,30,36-37,40H,2,5,12-22,26-28H2,(H,49,50,52)(H,51,57,59).

What are the key properties of 3-[6-[1-[1-[2-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-[1-[2-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 833.41 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[1-[2-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 172590303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).