6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine

C26H22F4N8O — CID 91336150

About 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine

6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine (PubChem CID 91336150) has the molecular formula C26H22F4N8O and a molecular weight of 538.51 g/mol. Its IUPAC name is 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine.

Molecular Properties

• Compound Name: 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine
• PubChem CID: 91336150
• Molecular Formula: C26H22F4N8O
• Molecular Weight: 538.51 g/mol
• Exact Mass: 538.19
• IUPAC Name: 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine
• SMILES: Fc1cnc(/N=N/Cc2ccc(Nc3cc(-c4cccnc4)cc(C(F)(F)F)c3)cn2)nc1N1CCOCC1
• InChI: InChI=1S/C26H22F4N8O/c27-23-16-33-25(36-24(23)38-6-8-39-9-7-38)37-34-15-20-3-4-21(14-32-20)35-22-11-18(17-2-1-5-31-13-17)10-19(12-22)26(28,29)30/h1-5,10-14,16,35H,6-9,15H2/b37-34+
• InChIKey: ABYRWFOBBZVJSJ-NFSLGCCLSA-N
• XLogP: 5.96
• TPSA: 100.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
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 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine?

The IUPAC name of 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine (CID 91336150) is 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine.

What is the SMILES notation for 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine?

The canonical SMILES for 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine is Fc1cnc(/N=N/Cc2ccc(Nc3cc(-c4cccnc4)cc(C(F)(F)F)c3)cn2)nc1N1CCOCC1.

What is the InChIKey of 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine?

The InChIKey is ABYRWFOBBZVJSJ-NFSLGCCLSA-N. The full InChI is InChI=1S/C26H22F4N8O/c27-23-16-33-25(36-24(23)38-6-8-39-9-7-38)37-34-15-20-3-4-21(14-32-20)35-22-11-18(17-2-1-5-31-13-17)10-19(12-22)26(28,29)30/h1-5,10-14,16,35H,6-9,15H2/b37-34+.

What are the key properties of 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine?

6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine has a molecular weight of 538.51 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine is sourced from PubChem (CID 91336150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).