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

C47H53FN8O4 — CID 172592051

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

[4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 172592051) has the molecular formula C47H53FN8O4 and a molecular weight of 812.99 g/mol. Its IUPAC name is [4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 172592051
• Molecular Formula: C47H53FN8O4
• Molecular Weight: 812.99 g/mol
• Exact Mass: 812.42
• IUPAC Name: [4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC4CCN(C(=O)OC5CCC(Nc6ncc(F)c(-c7cccc(-c8ccccc8)c7)n6)CC5)CC4)CC3)cc21
• InChI: InChI=1S/C47H53FN8O4/c1-54-41-27-34(10-15-38(41)44(53-54)39-16-17-42(57)51-45(39)58)32-20-22-55(23-21-32)29-30-18-24-56(25-19-30)47(59)60-37-13-11-36(12-14-37)50-46-49-28-40(48)43(52-46)35-9-5-8-33(26-35)31-6-3-2-4-7-31/h2-10,15,26-28,30,32,36-37,39H,11-14,16-25,29H2,1H3,(H,49,50,52)(H,51,57,58)
• InChIKey: AYVYEBBEMBDKKY-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 134.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.99
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of [4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 172592051) is [4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

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

The canonical SMILES for [4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate is Cn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC4CCN(C(=O)OC5CCC(Nc6ncc(F)c(-c7cccc(-c8ccccc8)c7)n6)CC5)CC4)CC3)cc21.

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

The InChIKey is AYVYEBBEMBDKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53FN8O4/c1-54-41-27-34(10-15-38(41)44(53-54)39-16-17-42(57)51-45(39)58)32-20-22-55(23-21-32)29-30-18-24-56(25-19-30)47(59)60-37-13-11-36(12-14-37)50-46-49-28-40(48)43(52-46)35-9-5-8-33(26-35)31-6-3-2-4-7-31/h2-10,15,26-28,30,32,36-37,39H,11-14,16-25,29H2,1H3,(H,49,50,52)(H,51,57,58).

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

[4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 812.99 g/mol, XLogP of 7.81, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 172592051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).