3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione

C43H52F2N8O5 — CID 172590428

About 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione

3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 172590428) has the molecular formula C43H52F2N8O5 and a molecular weight of 798.94 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 172590428
• Molecular Formula: C43H52F2N8O5
• Molecular Weight: 798.94 g/mol
• Exact Mass: 798.40
• IUPAC Name: 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione
• SMILES: O=C1CCC(Nc2ccc(N3CCN(CC4CCC(C(=O)C5CCC(Nc6ncc(F)c(-c7cccc(N8CCOCC8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C43H52F2N8O5/c44-34-23-32(47-36-13-15-38(54)49-42(36)57)12-14-37(34)52-18-16-51(17-19-52)25-27-4-6-28(7-5-27)41(56)29-8-10-31(11-9-29)48-43-46-24-35(45)40(50-43)30-2-1-3-33(22-30)53-20-21-58-26-39(53)55/h1-3,12,14,22-24,27-29,31,36,47H,4-11,13,15-21,25-26H2,(H,46,48,50)(H,49,54,57)
• InChIKey: RPLLLZPETZASJN-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 149.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.94
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione (CID 172590428) is 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione is O=C1CCC(Nc2ccc(N3CCN(CC4CCC(C(=O)C5CCC(Nc6ncc(F)c(-c7cccc(N8CCOCC8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1.

What is the InChIKey of 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

The InChIKey is RPLLLZPETZASJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52F2N8O5/c44-34-23-32(47-36-13-15-38(54)49-42(36)57)12-14-37(34)52-18-16-51(17-19-52)25-27-4-6-28(7-5-27)41(56)29-8-10-31(11-9-29)48-43-46-24-35(45)40(50-43)30-2-1-3-33(22-30)53-20-21-58-26-39(53)55/h1-3,12,14,22-24,27-29,31,36,47H,4-11,13,15-21,25-26H2,(H,46,48,50)(H,49,54,57).

What are the key properties of 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 798.94 g/mol, XLogP of 5.17, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 172590428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).