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

C27H26FN7O2 — CID 91124593

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

3-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-methylphenyl]phenol (PubChem CID 91124593) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 3-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-methylphenyl]phenol.

Molecular Properties

• Compound Name: 3-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-methylphenyl]phenol
• PubChem CID: 91124593
• Molecular Formula: C27H26FN7O2
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.21
• IUPAC Name: 3-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-methylphenyl]phenol
• SMILES: Cc1cc(Nc2ccc(C/N=N/c3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2cccc(O)c2)c1
• InChI: InChI=1S/C27H26FN7O2/c1-18-11-20(19-3-2-4-24(36)14-19)13-23(12-18)32-22-6-5-21(29-15-22)16-31-34-27-30-17-25(28)26(33-27)35-7-9-37-10-8-35/h2-6,11-15,17,32,36H,7-10,16H2,1H3/b34-31+
• InChIKey: BRMLJMXYZUVHBN-WUVHBKSUSA-N
• XLogP: 5.56
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 3-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-methylphenyl]phenol (CID 91124593) is 3-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-methylphenyl]phenol.

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

The canonical SMILES for 3-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-methylphenyl]phenol is Cc1cc(Nc2ccc(C/N=N/c3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2cccc(O)c2)c1.

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

The InChIKey is BRMLJMXYZUVHBN-WUVHBKSUSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-18-11-20(19-3-2-4-24(36)14-19)13-23(12-18)32-22-6-5-21(29-15-22)16-31-34-27-30-17-25(28)26(33-27)35-7-9-37-10-8-35/h2-6,11-15,17,32,36H,7-10,16H2,1H3/b34-31+.

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

3-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-methylphenyl]phenol has a molecular weight of 499.55 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-methylphenyl]phenol is sourced from PubChem (CID 91124593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).