3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol

C24H24FN9O2 — CID 123294971

About 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol

3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol (PubChem CID 123294971) has the molecular formula C24H24FN9O2 and a molecular weight of 489.52 g/mol. Its IUPAC name is 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol.

Molecular Properties

• Compound Name: 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol
• PubChem CID: 123294971
• Molecular Formula: C24H24FN9O2
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.20
• IUPAC Name: 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol
• SMILES: Cc1cn(-c2cc(O)cc(Nc3ccc(C/N=N/c4ncc(F)c(N5CCOCC5)n4)nc3)c2)cn1
• InChI: InChI=1S/C24H24FN9O2/c1-16-14-34(15-28-16)20-8-19(9-21(35)10-20)30-18-3-2-17(26-11-18)12-29-32-24-27-13-22(25)23(31-24)33-4-6-36-7-5-33/h2-3,8-11,13-15,30,35H,4-7,12H2,1H3/b32-29+
• InChIKey: BDWVBDZJIKCRJZ-UUDCSCGESA-N
• XLogP: 4.07
• TPSA: 125.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol?

The IUPAC name of 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol (CID 123294971) is 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol.

What is the SMILES notation for 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol?

The canonical SMILES for 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol is Cc1cn(-c2cc(O)cc(Nc3ccc(C/N=N/c4ncc(F)c(N5CCOCC5)n4)nc3)c2)cn1.

What is the InChIKey of 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol?

The InChIKey is BDWVBDZJIKCRJZ-UUDCSCGESA-N. The full InChI is InChI=1S/C24H24FN9O2/c1-16-14-34(15-28-16)20-8-19(9-21(35)10-20)30-18-3-2-17(26-11-18)12-29-32-24-27-13-22(25)23(31-24)33-4-6-36-7-5-33/h2-3,8-11,13-15,30,35H,4-7,12H2,1H3/b32-29+.

What are the key properties of 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol?

3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol has a molecular weight of 489.52 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol is sourced from PubChem (CID 123294971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).