N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C42H51F2N9O5 — CID 172590932

About N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 172590932) has the molecular formula C42H51F2N9O5 and a molecular weight of 799.92 g/mol. Its IUPAC name is N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 172590932
• Molecular Formula: C42H51F2N9O5
• Molecular Weight: 799.92 g/mol
• Exact Mass: 799.40
• IUPAC Name: N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• SMILES: O=C1CCC(Nc2ccc(C3CCN(C4CCC(NC(=O)C5CCC(Nc6ncc(F)c(-c7ccnc(N8CCCOC8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C42H51F2N9O5/c43-33-23-30(47-35-12-13-37(54)50-40(35)56)8-11-32(33)25-15-19-52(20-16-25)31-9-6-28(7-10-31)48-39(55)26-2-4-29(5-3-26)49-41-46-24-34(44)38(51-41)27-14-17-45-36(22-27)53-18-1-21-58-42(53)57/h8,11,14,17,22-26,28-29,31,35,47H,1-7,9-10,12-13,15-16,18-21H2,(H,48,55)(H,46,49,51)(H,50,54,56)
• InChIKey: RNSBVFZJMMOEJH-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 170.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.92
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The IUPAC name of N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 172590932) is N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]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]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is O=C1CCC(Nc2ccc(C3CCN(C4CCC(NC(=O)C5CCC(Nc6ncc(F)c(-c7ccnc(N8CCCOC8=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]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The InChIKey is RNSBVFZJMMOEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51F2N9O5/c43-33-23-30(47-35-12-13-37(54)50-40(35)56)8-11-32(33)25-15-19-52(20-16-25)31-9-6-28(7-10-31)48-39(55)26-2-4-29(5-3-26)49-41-46-24-34(44)38(51-41)27-14-17-45-36(22-27)53-18-1-21-58-42(53)57/h8,11,14,17,22-26,28-29,31,35,47H,1-7,9-10,12-13,15-16,18-21H2,(H,48,55)(H,46,49,51)(H,50,54,56).

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

N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 799.92 g/mol, XLogP of 5.66, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 172590932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).