1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C17H10F4N6OS — CID 11350706

About 1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 11350706) has the molecular formula C17H10F4N6OS and a molecular weight of 422.37 g/mol. Its IUPAC name is 1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 11350706
• Molecular Formula: C17H10F4N6OS
• Molecular Weight: 422.37 g/mol
• Exact Mass: 422.06
• IUPAC Name: 1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: Nc1ncc(C#Cc2cnc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)s2)cn1
• InChI: InChI=1S/C17H10F4N6OS/c18-12-4-2-10(17(19,20)21)5-13(12)26-15(28)27-16-25-8-11(29-16)3-1-9-6-23-14(22)24-7-9/h2,4-8H,(H2,22,23,24)(H2,25,26,27,28)
• InChIKey: ZBIGWGDJCDJCOI-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 105.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.37
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 11350706) is 1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1ncc(C#Cc2cnc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)s2)cn1.

What is the InChIKey of 1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The InChIKey is ZBIGWGDJCDJCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N6OS/c18-12-4-2-10(17(19,20)21)5-13(12)26-15(28)27-16-25-8-11(29-16)3-1-9-6-23-14(22)24-7-9/h2,4-8H,(H2,22,23,24)(H2,25,26,27,28).

What are the key properties of 1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 422.37 g/mol, XLogP of 3.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11350706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).