4-(6-ethyl-2-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

C24H19F4N7 — CID 58876733

About 4-(6-ethyl-2-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

4-(6-ethyl-2-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 58876733) has the molecular formula C24H19F4N7 and a molecular weight of 481.46 g/mol. Its IUPAC name is 4-(6-ethyl-2-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(6-ethyl-2-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• PubChem CID: 58876733
• Molecular Formula: C24H19F4N7
• Molecular Weight: 481.46 g/mol
• Exact Mass: 481.16
• IUPAC Name: 4-(6-ethyl-2-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• SMILES: CCc1cccc(-c2nc(N/N=C/c3ccc(Nc4cccc(C(F)(F)F)c4)cn3)ncc2F)n1
• InChI: InChI=1S/C24H19F4N7/c1-2-16-6-4-8-21(33-16)22-20(25)14-30-23(34-22)35-31-13-18-9-10-19(12-29-18)32-17-7-3-5-15(11-17)24(26,27)28/h3-14,32H,2H2,1H3,(H,30,34,35)/b31-13+
• InChIKey: IYXACHGIKJGMQI-IURWMYGYSA-N
• XLogP: 5.84
• TPSA: 87.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.46
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 4-(6-ethyl-2-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The IUPAC name of 4-(6-ethyl-2-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 58876733) is 4-(6-ethyl-2-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

What is the SMILES notation for 4-(6-ethyl-2-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The canonical SMILES for 4-(6-ethyl-2-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is CCc1cccc(-c2nc(N/N=C/c3ccc(Nc4cccc(C(F)(F)F)c4)cn3)ncc2F)n1.

What is the InChIKey of 4-(6-ethyl-2-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The InChIKey is IYXACHGIKJGMQI-IURWMYGYSA-N. The full InChI is InChI=1S/C24H19F4N7/c1-2-16-6-4-8-21(33-16)22-20(25)14-30-23(34-22)35-31-13-18-9-10-19(12-29-18)32-17-7-3-5-15(11-17)24(26,27)28/h3-14,32H,2H2,1H3,(H,30,34,35)/b31-13+.

What are the key properties of 4-(6-ethyl-2-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

4-(6-ethyl-2-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 481.46 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-ethyl-2-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 58876733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).