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

C44H49F2N7O4 — CID 172590050

About [4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]piperidine-1-carboxylate

[4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 172590050) has the molecular formula C44H49F2N7O4 and a molecular weight of 777.92 g/mol. Its IUPAC name is [4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 172590050
• Molecular Formula: C44H49F2N7O4
• Molecular Weight: 777.92 g/mol
• Exact Mass: 777.38
• IUPAC Name: [4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]piperidine-1-carboxylate
• SMILES: O=C1CCC(Nc2ccc(C3CCN(C4CCN(C(=O)OC5CCC(Nc6ncc(F)c(-c7cccc(-c8ccccc8)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C44H49F2N7O4/c45-37-26-33(48-39-15-16-40(54)50-42(39)55)11-14-36(37)29-17-21-52(22-18-29)34-19-23-53(24-20-34)44(56)57-35-12-9-32(10-13-35)49-43-47-27-38(46)41(51-43)31-8-4-7-30(25-31)28-5-2-1-3-6-28/h1-8,11,14,25-27,29,32,34-35,39,48H,9-10,12-13,15-24H2,(H,47,49,51)(H,50,54,55)
• InChIKey: DNZVGMDMTZYOHJ-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.92
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
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 [4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of [4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]piperidine-1-carboxylate (CID 172590050) is [4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for [4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]piperidine-1-carboxylate is O=C1CCC(Nc2ccc(C3CCN(C4CCN(C(=O)OC5CCC(Nc6ncc(F)c(-c7cccc(-c8ccccc8)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1.

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

The InChIKey is DNZVGMDMTZYOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49F2N7O4/c45-37-26-33(48-39-15-16-40(54)50-42(39)55)11-14-36(37)29-17-21-52(22-18-29)34-19-23-53(24-20-34)44(56)57-35-12-9-32(10-13-35)49-43-47-27-38(46)41(51-43)31-8-4-7-30(25-31)28-5-2-1-3-6-28/h1-8,11,14,25-27,29,32,34-35,39,48H,9-10,12-13,15-24H2,(H,47,49,51)(H,50,54,55).

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

[4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 777.92 g/mol, XLogP of 7.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 172590050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).