2-[4-[2-[[(1E)-1-[ethenyl(methyl)amino]buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethyl)-4-pyridinyl]acetamide

C25H23F3N6O — CID 166877346

About 2-[4-[2-[[(1E)-1-[ethenyl(methyl)amino]buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethyl)-4-pyridinyl]acetamide

2-[4-[2-[[(1E)-1-[ethenyl(methyl)amino]buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethyl)-4-pyridinyl]acetamide (PubChem CID 166877346) has the molecular formula C25H23F3N6O and a molecular weight of 480.49 g/mol. Its IUPAC name is 2-[4-[2-[[(1E)-1-[ethenyl(methyl)amino]buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethyl)-4-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[[(1E)-1-[ethenyl(methyl)amino]buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethyl)-4-pyridinyl]acetamide
• PubChem CID: 166877346
• Molecular Formula: C25H23F3N6O
• Molecular Weight: 480.49 g/mol
• Exact Mass: 480.19
• IUPAC Name: 2-[4-[2-[[(1E)-1-[ethenyl(methyl)amino]buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethyl)-4-pyridinyl]acetamide
• SMILES: C=C/C(=C\N(C)C=C)Nc1ncc(-c2ccc(CC(=O)Nc3ccncc3C(F)(F)F)cc2)cn1
• InChI: InChI=1S/C25H23F3N6O/c1-4-20(16-34(3)5-2)32-24-30-13-19(14-31-24)18-8-6-17(7-9-18)12-23(35)33-22-10-11-29-15-21(22)25(26,27)28/h4-11,13-16H,1-2,12H2,3H3,(H,29,33,35)(H,30,31,32)/b20-16+
• InChIKey: QLRNGUPBOJKCLK-CAPFRKAQSA-N
• XLogP: 5.25
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.49
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(1E)-1-[ethenyl(methyl)amino]buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethyl)-4-pyridinyl]acetamide?

The IUPAC name of 2-[4-[2-[[(1E)-1-[ethenyl(methyl)amino]buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethyl)-4-pyridinyl]acetamide (CID 166877346) is 2-[4-[2-[[(1E)-1-[ethenyl(methyl)amino]buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethyl)-4-pyridinyl]acetamide.

What is the SMILES notation for 2-[4-[2-[[(1E)-1-[ethenyl(methyl)amino]buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethyl)-4-pyridinyl]acetamide?

The canonical SMILES for 2-[4-[2-[[(1E)-1-[ethenyl(methyl)amino]buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethyl)-4-pyridinyl]acetamide is C=C/C(=C\N(C)C=C)Nc1ncc(-c2ccc(CC(=O)Nc3ccncc3C(F)(F)F)cc2)cn1.

What is the InChIKey of 2-[4-[2-[[(1E)-1-[ethenyl(methyl)amino]buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethyl)-4-pyridinyl]acetamide?

The InChIKey is QLRNGUPBOJKCLK-CAPFRKAQSA-N. The full InChI is InChI=1S/C25H23F3N6O/c1-4-20(16-34(3)5-2)32-24-30-13-19(14-31-24)18-8-6-17(7-9-18)12-23(35)33-22-10-11-29-15-21(22)25(26,27)28/h4-11,13-16H,1-2,12H2,3H3,(H,29,33,35)(H,30,31,32)/b20-16+.

What are the key properties of 2-[4-[2-[[(1E)-1-[ethenyl(methyl)amino]buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethyl)-4-pyridinyl]acetamide?

2-[4-[2-[[(1E)-1-[ethenyl(methyl)amino]buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethyl)-4-pyridinyl]acetamide has a molecular weight of 480.49 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(1E)-1-[ethenyl(methyl)amino]buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethyl)-4-pyridinyl]acetamide is sourced from PubChem (CID 166877346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).