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

C23H15F4N9OS — CID 160710996

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

1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-ethynylpyrimidin-2-amine (PubChem CID 160710996) has the molecular formula C23H15F4N9OS and a molecular weight of 541.49 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;5-ethynylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-ethynylpyrimidin-2-amine
• PubChem CID: 160710996
• Molecular Formula: C23H15F4N9OS
• Molecular Weight: 541.49 g/mol
• Exact Mass: 541.11
• IUPAC Name: 1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-ethynylpyrimidin-2-amine
• SMILES: C#Cc1cnc(N)nc1.Nc1ncc(C#Cc2cnc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)s2)cn1
• InChI: InChI=1S/C17H10F4N6OS.C6H5N3/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;1-2-5-3-8-6(7)9-4-5/h2,4-8H,(H2,22,23,24)(H2,25,26,27,28);1,3-4H,(H2,7,8,9)
• InChIKey: RRVXKCNJIFMMTJ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 157.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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;5-ethynylpyrimidin-2-amine?

The IUPAC name of 1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-ethynylpyrimidin-2-amine (CID 160710996) is 1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-ethynylpyrimidin-2-amine.

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;5-ethynylpyrimidin-2-amine?

The canonical SMILES for 1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-ethynylpyrimidin-2-amine is C#Cc1cnc(N)nc1.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;5-ethynylpyrimidin-2-amine?

The InChIKey is RRVXKCNJIFMMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N6OS.C6H5N3/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;1-2-5-3-8-6(7)9-4-5/h2,4-8H,(H2,22,23,24)(H2,25,26,27,28);1,3-4H,(H2,7,8,9).

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;5-ethynylpyrimidin-2-amine?

1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-ethynylpyrimidin-2-amine has a molecular weight of 541.49 g/mol, XLogP of 3.76, 2 rotatable bonds, 4 hydrogen bond donors, and 9 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;5-ethynylpyrimidin-2-amine is sourced from PubChem (CID 160710996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).