1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide

C42H51F2N9O5 — CID 172590673

About 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide

1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide (PubChem CID 172590673) has the molecular formula C42H51F2N9O5 and a molecular weight of 799.92 g/mol. Its IUPAC name is 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
• PubChem CID: 172590673
• Molecular Formula: C42H51F2N9O5
• Molecular Weight: 799.92 g/mol
• Exact Mass: 799.40
• IUPAC Name: 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
• SMILES: O=C1CCC(Nc2ccc(N3CCC(N4CCC(C(=O)NC5CCC(Nc6ncc(F)c(-c7cccc(N8CCOCC8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C42H51F2N9O5/c43-33-23-30(46-35-9-11-37(54)49-41(35)57)8-10-36(33)52-18-14-31(15-19-52)51-16-12-26(13-17-51)40(56)47-28-4-6-29(7-5-28)48-42-45-24-34(44)39(50-42)27-2-1-3-32(22-27)53-20-21-58-25-38(53)55/h1-3,8,10,22-24,26,28-29,31,35,46H,4-7,9,11-21,25H2,(H,47,56)(H,45,48,50)(H,49,54,57)
• InChIKey: LBZUMHHDKSBLJP-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 161.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.92
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
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 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?

The IUPAC name of 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide (CID 172590673) is 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide is O=C1CCC(Nc2ccc(N3CCC(N4CCC(C(=O)NC5CCC(Nc6ncc(F)c(-c7cccc(N8CCOCC8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1.

What is the InChIKey of 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?

The InChIKey is LBZUMHHDKSBLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51F2N9O5/c43-33-23-30(46-35-9-11-37(54)49-41(35)57)8-10-36(33)52-18-14-31(15-19-52)51-16-12-26(13-17-51)40(56)47-28-4-6-29(7-5-28)48-42-45-24-34(44)39(50-42)27-2-1-3-32(22-27)53-20-21-58-25-38(53)55/h1-3,8,10,22-24,26,28-29,31,35,46H,4-7,9,11-21,25H2,(H,47,56)(H,45,48,50)(H,49,54,57).

What are the key properties of 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?

1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide has a molecular weight of 799.92 g/mol, XLogP of 4.22, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide is sourced from PubChem (CID 172590673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).