2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-pyrimidin-2-ylbut-2-en-1-one

C21H23F5N8O — CID 174004285

About 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-pyrimidin-2-ylbut-2-en-1-one

2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-pyrimidin-2-ylbut-2-en-1-one (PubChem CID 174004285) has the molecular formula C21H23F5N8O and a molecular weight of 498.46 g/mol. Its IUPAC name is 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-pyrimidin-2-ylbut-2-en-1-one.

Molecular Properties

• Compound Name: 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-pyrimidin-2-ylbut-2-en-1-one
• PubChem CID: 174004285
• Molecular Formula: C21H23F5N8O
• Molecular Weight: 498.46 g/mol
• Exact Mass: 498.19
• IUPAC Name: 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-pyrimidin-2-ylbut-2-en-1-one
• SMILES: C/N=C/C(=C(N)C(=O)N1CC(F)(F)CC(C)C1CNc1cnc(C(F)(F)F)cn1)c1ncccn1
• InChI: InChI=1S/C21H23F5N8O/c1-12-6-20(22,23)11-34(14(12)8-32-16-10-31-15(9-33-16)21(24,25)26)19(35)17(27)13(7-28-2)18-29-4-3-5-30-18/h3-5,7,9-10,12,14H,6,8,11,27H2,1-2H3,(H,32,33)/b17-13?,28-7+
• InChIKey: WRSCVINRUUFFIM-SEUHIMGWSA-N
• XLogP: 2.64
• TPSA: 122.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-pyrimidin-2-ylbut-2-en-1-one?

The IUPAC name of 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-pyrimidin-2-ylbut-2-en-1-one (CID 174004285) is 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-pyrimidin-2-ylbut-2-en-1-one.

What is the SMILES notation for 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-pyrimidin-2-ylbut-2-en-1-one?

The canonical SMILES for 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-pyrimidin-2-ylbut-2-en-1-one is C/N=C/C(=C(N)C(=O)N1CC(F)(F)CC(C)C1CNc1cnc(C(F)(F)F)cn1)c1ncccn1.

What is the InChIKey of 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-pyrimidin-2-ylbut-2-en-1-one?

The InChIKey is WRSCVINRUUFFIM-SEUHIMGWSA-N. The full InChI is InChI=1S/C21H23F5N8O/c1-12-6-20(22,23)11-34(14(12)8-32-16-10-31-15(9-33-16)21(24,25)26)19(35)17(27)13(7-28-2)18-29-4-3-5-30-18/h3-5,7,9-10,12,14H,6,8,11,27H2,1-2H3,(H,32,33)/b17-13?,28-7+.

What are the key properties of 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-pyrimidin-2-ylbut-2-en-1-one?

2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-pyrimidin-2-ylbut-2-en-1-one has a molecular weight of 498.46 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-pyrimidin-2-ylbut-2-en-1-one is sourced from PubChem (CID 174004285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).