N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C43H49F2N9O4 — CID 172589916

About N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 172589916) has the molecular formula C43H49F2N9O4 and a molecular weight of 793.92 g/mol. Its IUPAC name is N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 172589916
• Molecular Formula: C43H49F2N9O4
• Molecular Weight: 793.92 g/mol
• Exact Mass: 793.39
• IUPAC Name: N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• SMILES: O=C1CCC(Nc2ccc(N3CCN(C4CCC(NC(=O)C5CCC(Nc6ncc(F)c(-c7cccc(-c8ccc[nH]c8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C43H49F2N9O4/c44-34-24-31(48-36-15-17-38(55)51-42(36)58)12-16-37(34)54-21-19-53(20-22-54)32-13-10-29(11-14-32)49-40(56)26-6-8-30(9-7-26)50-43-47-25-35(45)39(52-43)28-4-1-3-27(23-28)33-5-2-18-46-41(33)57/h1-5,12,16,18,23-26,29-30,32,36,48H,6-11,13-15,17,19-22H2,(H,46,57)(H,49,56)(H,47,50,52)(H,51,55,58)
• InChIKey: ZWFYAWZMLCJFOT-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 164.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.92
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
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 N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The IUPAC name of N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 172589916) is N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is O=C1CCC(Nc2ccc(N3CCN(C4CCC(NC(=O)C5CCC(Nc6ncc(F)c(-c7cccc(-c8ccc[nH]c8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1.

What is the InChIKey of N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The InChIKey is ZWFYAWZMLCJFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F2N9O4/c44-34-24-31(48-36-15-17-38(55)51-42(36)58)12-16-37(34)54-21-19-53(20-22-54)32-13-10-29(11-14-32)49-40(56)26-6-8-30(9-7-26)50-43-47-25-35(45)39(52-43)28-4-1-3-27(23-28)33-5-2-18-46-41(33)57/h1-5,12,16,18,23-26,29-30,32,36,48H,6-11,13-15,17,19-22H2,(H,46,57)(H,49,56)(H,47,50,52)(H,51,55,58).

What are the key properties of N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 793.92 g/mol, XLogP of 5.21, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 172589916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).