5-fluoro-2-[[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine

C27H28F4N10O — CID 91535414

About 5-fluoro-2-[[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine

5-fluoro-2-[[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine (PubChem CID 91535414) has the molecular formula C27H28F4N10O and a molecular weight of 584.58 g/mol. Its IUPAC name is 5-fluoro-2-[[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-fluoro-2-[[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
• PubChem CID: 91535414
• Molecular Formula: C27H28F4N10O
• Molecular Weight: 584.58 g/mol
• Exact Mass: 584.24
• IUPAC Name: 5-fluoro-2-[[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
• SMILES: Cc1cn(-c2cc(Nc3ccc(C/N=N/c4ncc(F)c(NCCN5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C27H28F4N10O/c1-18-16-41(17-35-18)23-11-19(27(29,30)31)10-22(12-23)37-21-3-2-20(33-13-21)14-36-39-26-34-15-24(28)25(38-26)32-4-5-40-6-8-42-9-7-40/h2-3,10-13,15-17,37H,4-9,14H2,1H3,(H,32,34,38)/b39-36+
• InChIKey: YPJDXBPJQDMENJ-WQBMDMGNSA-N
• XLogP: 5.30
• TPSA: 117.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.58
LogP ≤ 5	5.30
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 5-fluoro-2-[[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine?

The IUPAC name of 5-fluoro-2-[[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine (CID 91535414) is 5-fluoro-2-[[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine.

What is the SMILES notation for 5-fluoro-2-[[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine?

The canonical SMILES for 5-fluoro-2-[[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine is Cc1cn(-c2cc(Nc3ccc(C/N=N/c4ncc(F)c(NCCN5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 5-fluoro-2-[[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine?

The InChIKey is YPJDXBPJQDMENJ-WQBMDMGNSA-N. The full InChI is InChI=1S/C27H28F4N10O/c1-18-16-41(17-35-18)23-11-19(27(29,30)31)10-22(12-23)37-21-3-2-20(33-13-21)14-36-39-26-34-15-24(28)25(38-26)32-4-5-40-6-8-42-9-7-40/h2-3,10-13,15-17,37H,4-9,14H2,1H3,(H,32,34,38)/b39-36+.

What are the key properties of 5-fluoro-2-[[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine?

5-fluoro-2-[[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine has a molecular weight of 584.58 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine is sourced from PubChem (CID 91535414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).