4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate)

C88H86F15N19O11S5 — CID 160857544

About 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate)

4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate) (PubChem CID 160857544) has the molecular formula C88H86F15N19O11S5 and a molecular weight of 2031.08 g/mol. Its IUPAC name is 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate)
• PubChem CID: 160857544
• Molecular Formula: C88H86F15N19O11S5
• Molecular Weight: 2031.08 g/mol
• Exact Mass: 2029.51
• IUPAC Name: 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate)
• SMILES: CCC(C)Nc1ncc(C#Cc2csc(C)[nH+]2)cn1.Cc1[nH+]c(C#Cc2cnc(N3CCCC3)nc2)cs1.Cc1[nH+]c(C#Cc2cnc(N3CCCCC3C)nc2)cs1.Cc1[nH+]c(C#Cc2cnc(N3CCCCCC3)nc2)cs1.Cc1[nH+]c(C#Cc2cnc(O[C@@H](C)c3ccccc3)nc2)cs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C18H15N3OS.2C16H18N4S.C14H14N4S.C14H16N4S.5C2HF3O2/c1-13(16-6-4-3-5-7-16)22-18-19-10-15(11-20-18)8-9-17-12-23-14(2)21-17;1-12-5-3-4-8-20(12)16-17-9-14(10-18-16)6-7-15-11-21-13(2)19-15;1-13-19-15(12-21-13)7-6-14-10-17-16(18-11-14)20-8-4-2-3-5-9-20;1-11-17-13(10-19-11)5-4-12-8-15-14(16-9-12)18-6-2-3-7-18;1-4-10(2)17-14-15-7-12(8-16-14)5-6-13-9-19-11(3)18-13;5*3-2(4,5)1(6)7/h3-7,10-13H,1-2H3;9-12H,3-5,8H2,1-2H3;10-12H,2-5,8-9H2,1H3;8-10H,2-3,6-7H2,1H3;7-10H,4H2,1-3H3,(H,15,16,17);5*(H,6,7)/t13-;;;;;;;;;/m0........./s1
• InChIKey: VJYSYKJARUAPPM-MYXYZBIASA-N
• XLogP: 8.50
• TPSA: 431.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 9
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2031.08
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate)?

The IUPAC name of 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate) (CID 160857544) is 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate).

What is the SMILES notation for 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate)?

The canonical SMILES for 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate) is CCC(C)Nc1ncc(C#Cc2csc(C)[nH+]2)cn1.Cc1[nH+]c(C#Cc2cnc(N3CCCC3)nc2)cs1.Cc1[nH+]c(C#Cc2cnc(N3CCCCC3C)nc2)cs1.Cc1[nH+]c(C#Cc2cnc(N3CCCCCC3)nc2)cs1.Cc1[nH+]c(C#Cc2cnc(O[C@@H](C)c3ccccc3)nc2)cs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate)?

The InChIKey is VJYSYKJARUAPPM-MYXYZBIASA-N. The full InChI is InChI=1S/C18H15N3OS.2C16H18N4S.C14H14N4S.C14H16N4S.5C2HF3O2/c1-13(16-6-4-3-5-7-16)22-18-19-10-15(11-20-18)8-9-17-12-23-14(2)21-17;1-12-5-3-4-8-20(12)16-17-9-14(10-18-16)6-7-15-11-21-13(2)19-15;1-13-19-15(12-21-13)7-6-14-10-17-16(18-11-14)20-8-4-2-3-5-9-20;1-11-17-13(10-19-11)5-4-12-8-15-14(16-9-12)18-6-2-3-7-18;1-4-10(2)17-14-15-7-12(8-16-14)5-6-13-9-19-11(3)18-13;5*3-2(4,5)1(6)7/h3-7,10-13H,1-2H3;9-12H,3-5,8H2,1-2H3;10-12H,2-5,8-9H2,1H3;8-10H,2-3,6-7H2,1H3;7-10H,4H2,1-3H3,(H,15,16,17);5*(H,6,7)/t13-;;;;;;;;;/m0........./s1.

What are the key properties of 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate)?

4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate) has a molecular weight of 2031.08 g/mol, XLogP of 8.50, 9 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium;pentakis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 160857544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).