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

C44H55F2N9O5 — CID 172591800

About N-[[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]methyl]-4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-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]methyl]cyclohexyl]methyl]-4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 172591800) has the molecular formula C44H55F2N9O5 and a molecular weight of 827.98 g/mol. Its IUPAC name is N-[[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]methyl]-4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-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]methyl]cyclohexyl]methyl]-4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 172591800
• Molecular Formula: C44H55F2N9O5
• Molecular Weight: 827.98 g/mol
• Exact Mass: 827.43
• IUPAC Name: N-[[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]methyl]-4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• SMILES: O=C1CCC(Nc2ccc(N3CCN(CC4CCC(CNC(=O)C5CCC(Nc6ncc(F)c(-c7cccc(N8CCCOC8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C44H55F2N9O5/c45-35-24-33(49-37-14-16-39(56)51-42(37)58)13-15-38(35)54-20-18-53(19-21-54)27-29-7-5-28(6-8-29)25-47-41(57)30-9-11-32(12-10-30)50-43-48-26-36(46)40(52-43)31-3-1-4-34(23-31)55-17-2-22-60-44(55)59/h1,3-4,13,15,23-24,26,28-30,32,37,49H,2,5-12,14,16-22,25,27H2,(H,47,57)(H,48,50,52)(H,51,56,58)
• InChIKey: GQSTZUHVTHDEKO-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 161.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.98
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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]methyl]cyclohexyl]methyl]-4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-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]methyl]cyclohexyl]methyl]-4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 172591800) is N-[[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]methyl]-4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-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]methyl]cyclohexyl]methyl]-4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-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]methyl]cyclohexyl]methyl]-4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is O=C1CCC(Nc2ccc(N3CCN(CC4CCC(CNC(=O)C5CCC(Nc6ncc(F)c(-c7cccc(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]piperazin-1-yl]methyl]cyclohexyl]methyl]-4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The InChIKey is GQSTZUHVTHDEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55F2N9O5/c45-35-24-33(49-37-14-16-39(56)51-42(37)58)13-15-38(35)54-20-18-53(19-21-54)27-29-7-5-28(6-8-29)25-47-41(57)30-9-11-32(12-10-30)50-43-48-26-36(46)40(52-43)31-3-1-4-34(23-31)55-17-2-22-60-44(55)59/h1,3-4,13,15,23-24,26,28-30,32,37,49H,2,5-12,14,16-22,25,27H2,(H,47,57)(H,48,50,52)(H,51,56,58).

What are the key properties of N-[[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]methyl]-4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-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]methyl]cyclohexyl]methyl]-4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 827.98 g/mol, XLogP of 5.70, 12 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]piperazin-1-yl]methyl]cyclohexyl]methyl]-4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 172591800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).