5-fluoro-4-N-(3-morpholin-4-ylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine

C24H26F4N8O — CID 58876753

About 5-fluoro-4-N-(3-morpholin-4-ylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine

5-fluoro-4-N-(3-morpholin-4-ylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine (PubChem CID 58876753) has the molecular formula C24H26F4N8O and a molecular weight of 518.52 g/mol. Its IUPAC name is 5-fluoro-4-N-(3-morpholin-4-ylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-fluoro-4-N-(3-morpholin-4-ylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine
• PubChem CID: 58876753
• Molecular Formula: C24H26F4N8O
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.22
• IUPAC Name: 5-fluoro-4-N-(3-morpholin-4-ylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine
• SMILES: Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1NCCCN1CCOCC1
• InChI: InChI=1S/C24H26F4N8O/c25-21-16-31-23(34-22(21)29-7-2-8-36-9-11-37-12-10-36)35-32-15-19-5-6-20(14-30-19)33-18-4-1-3-17(13-18)24(26,27)28/h1,3-6,13-16,33H,2,7-12H2,(H2,29,31,34,35)/b32-15+
• InChIKey: DXNCXMKAWLBJCK-VWJSQJICSA-N
• XLogP: 4.35
• TPSA: 99.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-(3-morpholin-4-ylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine?

The IUPAC name of 5-fluoro-4-N-(3-morpholin-4-ylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine (CID 58876753) is 5-fluoro-4-N-(3-morpholin-4-ylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-fluoro-4-N-(3-morpholin-4-ylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine?

The canonical SMILES for 5-fluoro-4-N-(3-morpholin-4-ylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine is Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1NCCCN1CCOCC1.

What is the InChIKey of 5-fluoro-4-N-(3-morpholin-4-ylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine?

The InChIKey is DXNCXMKAWLBJCK-VWJSQJICSA-N. The full InChI is InChI=1S/C24H26F4N8O/c25-21-16-31-23(34-22(21)29-7-2-8-36-9-11-37-12-10-36)35-32-15-19-5-6-20(14-30-19)33-18-4-1-3-17(13-18)24(26,27)28/h1,3-6,13-16,33H,2,7-12H2,(H2,29,31,34,35)/b32-15+.

What are the key properties of 5-fluoro-4-N-(3-morpholin-4-ylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine?

5-fluoro-4-N-(3-morpholin-4-ylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine has a molecular weight of 518.52 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-N-(3-morpholin-4-ylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidine-2,4-diamine is sourced from PubChem (CID 58876753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).