[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] (4-nitrophenyl) carbonate

C27H26FN5O7 — CID 172591870

About [4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] (4-nitrophenyl) carbonate

[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] (4-nitrophenyl) carbonate (PubChem CID 172591870) has the molecular formula C27H26FN5O7 and a molecular weight of 551.53 g/mol. Its IUPAC name is [4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] (4-nitrophenyl) carbonate
• PubChem CID: 172591870
• Molecular Formula: C27H26FN5O7
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.18
• IUPAC Name: [4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] (4-nitrophenyl) carbonate
• SMILES: O=C(Oc1ccc([N+](=O)[O-])cc1)OC1CCC(Nc2ncc(F)c(-c3cccc(N4CCOCC4=O)c3)n2)CC1
• InChI: InChI=1S/C27H26FN5O7/c28-23-15-29-26(31-25(23)17-2-1-3-20(14-17)32-12-13-38-16-24(32)34)30-18-4-8-21(9-5-18)39-27(35)40-22-10-6-19(7-11-22)33(36)37/h1-3,6-7,10-11,14-15,18,21H,4-5,8-9,12-13,16H2,(H,29,30,31)
• InChIKey: XVFZFXKOZWENTH-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 146.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] (4-nitrophenyl) carbonate?

The IUPAC name of [4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] (4-nitrophenyl) carbonate (CID 172591870) is [4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] (4-nitrophenyl) carbonate is O=C(Oc1ccc([N+](=O)[O-])cc1)OC1CCC(Nc2ncc(F)c(-c3cccc(N4CCOCC4=O)c3)n2)CC1.

What is the InChIKey of [4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] (4-nitrophenyl) carbonate?

The InChIKey is XVFZFXKOZWENTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O7/c28-23-15-29-26(31-25(23)17-2-1-3-20(14-17)32-12-13-38-16-24(32)34)30-18-4-8-21(9-5-18)39-27(35)40-22-10-6-19(7-11-22)33(36)37/h1-3,6-7,10-11,14-15,18,21H,4-5,8-9,12-13,16H2,(H,29,30,31).

What are the key properties of [4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] (4-nitrophenyl) carbonate?

[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] (4-nitrophenyl) carbonate has a molecular weight of 551.53 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 172591870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).