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

C43H55F2N9O3 — CID 172589803

About 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-(3-piperidin-1-ylphenyl)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-piperidin-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide (PubChem CID 172589803) has the molecular formula C43H55F2N9O3 and a molecular weight of 783.97 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-piperidin-1-ylphenyl)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-piperidin-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
• PubChem CID: 172589803
• Molecular Formula: C43H55F2N9O3
• Molecular Weight: 783.97 g/mol
• Exact Mass: 783.44
• IUPAC Name: 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-(3-piperidin-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
• SMILES: O=C1CCC(Nc2ccc(N3CCC(N4CCC(C(=O)NC5CCC(Nc6ncc(F)c(-c7cccc(N8CCCCC8)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C43H55F2N9O3/c44-35-26-32(47-37-12-14-39(55)50-42(37)57)11-13-38(35)54-23-17-33(18-24-54)53-21-15-28(16-22-53)41(56)48-30-7-9-31(10-8-30)49-43-46-27-36(45)40(51-43)29-5-4-6-34(25-29)52-19-2-1-3-20-52/h4-6,11,13,25-28,30-31,33,37,47H,1-3,7-10,12,14-24H2,(H,48,56)(H,46,49,51)(H,50,55,57)
• InChIKey: DUAZOBZBDRZSJO-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 134.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.97
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-piperidin-1-ylphenyl)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-piperidin-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide (CID 172589803) is 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-(3-piperidin-1-ylphenyl)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-piperidin-1-ylphenyl)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-piperidin-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide is O=C1CCC(Nc2ccc(N3CCC(N4CCC(C(=O)NC5CCC(Nc6ncc(F)c(-c7cccc(N8CCCCC8)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-piperidin-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?

The InChIKey is DUAZOBZBDRZSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55F2N9O3/c44-35-26-32(47-37-12-14-39(55)50-42(37)57)11-13-38(35)54-23-17-33(18-24-54)53-21-15-28(16-22-53)41(56)48-30-7-9-31(10-8-30)49-43-46-27-36(45)40(51-43)29-5-4-6-34(25-29)52-19-2-1-3-20-52/h4-6,11,13,25-28,30-31,33,37,47H,1-3,7-10,12,14-24H2,(H,48,56)(H,46,49,51)(H,50,55,57).

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-piperidin-1-ylphenyl)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-piperidin-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide has a molecular weight of 783.97 g/mol, XLogP of 5.85, 10 rotatable bonds, 4 hydrogen bond donors, and 10 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-piperidin-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide is sourced from PubChem (CID 172589803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).