(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[[5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]amino]azanium

C27H25F4N8O3+ — CID 143727683

About (5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[[5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]amino]azanium

(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[[5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]amino]azanium (PubChem CID 143727683) has the molecular formula C27H25F4N8O3+ and a molecular weight of 585.54 g/mol. Its IUPAC name is (5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[[5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]amino]azanium.

Molecular Properties

• Compound Name: (5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[[5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]amino]azanium
• PubChem CID: 143727683
• Molecular Formula: C27H25F4N8O3+
• Molecular Weight: 585.54 g/mol
• Exact Mass: 585.20
• IUPAC Name: (5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[[5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]amino]azanium
• SMILES: O=C(N[NH2+]c1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(Nc3cccc(O)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C27H24F4N8O3/c28-22-15-33-26(36-24(22)39-6-8-42-9-7-39)38-37-25(41)23-5-4-18(14-32-23)35-20-11-16(27(29,30)31)10-19(12-20)34-17-2-1-3-21(40)13-17/h1-5,10-15,34-35,40H,6-9H2,(H,37,41)(H,33,36,38)/p+1
• InChIKey: FTYGIPAOPQPESU-UHFFFAOYSA-O
• XLogP: 3.60
• TPSA: 141.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.54
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[[5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]amino]azanium?

The IUPAC name of (5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[[5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]amino]azanium (CID 143727683) is (5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[[5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]amino]azanium.

What is the SMILES notation for (5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[[5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]amino]azanium?

The canonical SMILES for (5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[[5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]amino]azanium is O=C(N[NH2+]c1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(Nc3cccc(O)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of (5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[[5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]amino]azanium?

The InChIKey is FTYGIPAOPQPESU-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H24F4N8O3/c28-22-15-33-26(36-24(22)39-6-8-42-9-7-39)38-37-25(41)23-5-4-18(14-32-23)35-20-11-16(27(29,30)31)10-19(12-20)34-17-2-1-3-21(40)13-17/h1-5,10-15,34-35,40H,6-9H2,(H,37,41)(H,33,36,38)/p+1.

What are the key properties of (5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[[5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]amino]azanium?

(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[[5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]amino]azanium has a molecular weight of 585.54 g/mol, XLogP of 3.60, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[[5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]amino]azanium is sourced from PubChem (CID 143727683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).