[(E)-[6-ethyl-5-[4-(3-hydroxyphenyl)anilino]-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylazanium

C29H31FN7O2+ — CID 143471210

About [(E)-[6-ethyl-5-[4-(3-hydroxyphenyl)anilino]-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylazanium

[(E)-[6-ethyl-5-[4-(3-hydroxyphenyl)anilino]-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylazanium (PubChem CID 143471210) has the molecular formula C29H31FN7O2+ and a molecular weight of 528.61 g/mol. Its IUPAC name is [(E)-[6-ethyl-5-[4-(3-hydroxyphenyl)anilino]-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylazanium.

Molecular Properties

• Compound Name: [(E)-[6-ethyl-5-[4-(3-hydroxyphenyl)anilino]-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylazanium
• PubChem CID: 143471210
• Molecular Formula: C29H31FN7O2+
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: [(E)-[6-ethyl-5-[4-(3-hydroxyphenyl)anilino]-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylazanium
• SMILES: CCc1nc(/C=N/[NH+](C)c2ncc(F)c(N3CCOCC3)n2)ccc1Nc1ccc(-c2cccc(O)c2)cc1
• InChI: InChI=1S/C29H30FN7O2/c1-3-26-27(33-22-9-7-20(8-10-22)21-5-4-6-24(38)17-21)12-11-23(34-26)18-32-36(2)29-31-19-25(30)28(35-29)37-13-15-39-16-14-37/h4-12,17-19,33,38H,3,13-16H2,1-2H3/p+1/b32-18+
• InChIKey: JITOZEDQQANILN-KCSSXMTESA-O
• XLogP: 3.71
• TPSA: 100.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-[6-ethyl-5-[4-(3-hydroxyphenyl)anilino]-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylazanium?

The IUPAC name of [(E)-[6-ethyl-5-[4-(3-hydroxyphenyl)anilino]-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylazanium (CID 143471210) is [(E)-[6-ethyl-5-[4-(3-hydroxyphenyl)anilino]-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylazanium.

What is the SMILES notation for [(E)-[6-ethyl-5-[4-(3-hydroxyphenyl)anilino]-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylazanium?

The canonical SMILES for [(E)-[6-ethyl-5-[4-(3-hydroxyphenyl)anilino]-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylazanium is CCc1nc(/C=N/[NH+](C)c2ncc(F)c(N3CCOCC3)n2)ccc1Nc1ccc(-c2cccc(O)c2)cc1.

What is the InChIKey of [(E)-[6-ethyl-5-[4-(3-hydroxyphenyl)anilino]-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylazanium?

The InChIKey is JITOZEDQQANILN-KCSSXMTESA-O. The full InChI is InChI=1S/C29H30FN7O2/c1-3-26-27(33-22-9-7-20(8-10-22)21-5-4-6-24(38)17-21)12-11-23(34-26)18-32-36(2)29-31-19-25(30)28(35-29)37-13-15-39-16-14-37/h4-12,17-19,33,38H,3,13-16H2,1-2H3/p+1/b32-18+.

What are the key properties of [(E)-[6-ethyl-5-[4-(3-hydroxyphenyl)anilino]-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylazanium?

[(E)-[6-ethyl-5-[4-(3-hydroxyphenyl)anilino]-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylazanium has a molecular weight of 528.61 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[6-ethyl-5-[4-(3-hydroxyphenyl)anilino]-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylazanium is sourced from PubChem (CID 143471210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).