2-[1-[(5-ethanimidoyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one

C27H25F2N5O3 — CID 123459249

About 2-[1-[(5-ethanimidoyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one

2-[1-[(5-ethanimidoyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one (PubChem CID 123459249) has the molecular formula C27H25F2N5O3 and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-[1-[(5-ethanimidoyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one.

Molecular Properties

• Compound Name: 2-[1-[(5-ethanimidoyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one
• PubChem CID: 123459249
• Molecular Formula: C27H25F2N5O3
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.19
• IUPAC Name: 2-[1-[(5-ethanimidoyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one
• SMILES: [H]/N=C(\C)c1c(NC(C)c2oc3cccc(F)c3c(=O)c2-c2ccc(F)cc2)ncnc1N1CCOCC1
• InChI: InChI=1S/C27H25F2N5O3/c1-15(30)21-26(31-14-32-27(21)34-10-12-36-13-11-34)33-16(2)25-22(17-6-8-18(28)9-7-17)24(35)23-19(29)4-3-5-20(23)37-25/h3-9,14,16,30H,10-13H2,1-2H3,(H,31,32,33)/b30-15+
• InChIKey: AKCDKDSBRZBRET-FJEPWZHXSA-N
• XLogP: 4.93
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-ethanimidoyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one?

The IUPAC name of 2-[1-[(5-ethanimidoyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one (CID 123459249) is 2-[1-[(5-ethanimidoyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one.

What is the SMILES notation for 2-[1-[(5-ethanimidoyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one?

The canonical SMILES for 2-[1-[(5-ethanimidoyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one is [H]/N=C(\C)c1c(NC(C)c2oc3cccc(F)c3c(=O)c2-c2ccc(F)cc2)ncnc1N1CCOCC1.

What is the InChIKey of 2-[1-[(5-ethanimidoyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one?

The InChIKey is AKCDKDSBRZBRET-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H25F2N5O3/c1-15(30)21-26(31-14-32-27(21)34-10-12-36-13-11-34)33-16(2)25-22(17-6-8-18(28)9-7-17)24(35)23-19(29)4-3-5-20(23)37-25/h3-9,14,16,30H,10-13H2,1-2H3,(H,31,32,33)/b30-15+.

What are the key properties of 2-[1-[(5-ethanimidoyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one?

2-[1-[(5-ethanimidoyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one has a molecular weight of 505.53 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(5-ethanimidoyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one is sourced from PubChem (CID 123459249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).