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;4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;tris(2,2,2-trifluoroacetate);chloride

C97H89Cl2F9N20O9S6 — CID 158821160

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;4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;tris(2,2,2-trifluoroacetate);chloride

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;4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;tris(2,2,2-trifluoroacetate);chloride (PubChem CID 158821160) has the molecular formula C97H89Cl2F9N20O9S6 and a molecular weight of 2113.20 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;4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;tris(2,2,2-trifluoroacetate);chloride.

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;4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;tris(2,2,2-trifluoroacetate);chloride
• PubChem CID: 158821160
• Molecular Formula: C97H89Cl2F9N20O9S6
• Molecular Weight: 2113.20 g/mol
• Exact Mass: 2110.47
• 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;4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;tris(2,2,2-trifluoroacetate);chloride
• SMILES: CCC(C)Nc1ncc(C#Cc2csc(C)[nH+]2)cn1.Cc1[nH+]c(C#Cc2cnc(N3CCCCCC3)nc2)cs1.Cc1[nH+]c(C#Cc2cnc(O[C@@H](C)c3ccccc3)nc2)cs1.Cc1[nH+]c(C#Cc2cncc(Oc3cccnc3)c2)cs1.Cc1nc(C#Cc2cnc(N3CCCC(CO)C3)nc2)cs1.Cc1nc(C#Cc2cncc(Cl)c2)cs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Cl-]
• InChI: InChI=1S/C18H15N3OS.C16H18N4OS.C16H18N4S.C16H11N3OS.C14H16N4S.C11H7ClN2S.3C2HF3O2.ClH/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;1-12-19-15(11-22-12)5-4-13-7-17-16(18-8-13)20-6-2-3-14(9-20)10-21;1-13-19-15(12-21-13)7-6-14-10-17-16(18-11-14)20-8-4-2-3-5-9-20;1-12-19-14(11-21-12)5-4-13-7-16(10-18-8-13)20-15-3-2-6-17-9-15;1-4-10(2)17-14-15-7-12(8-16-14)5-6-13-9-19-11(3)18-13;1-8-14-11(7-15-8)3-2-9-4-10(12)6-13-5-9;3*3-2(4,5)1(6)7;/h3-7,10-13H,1-2H3;7-8,11,14,21H,2-3,6,9-10H2,1H3;10-12H,2-5,8-9H2,1H3;2-3,6-11H,1H3;7-10H,4H2,1-3H3,(H,15,16,17);4-7H,1H3;3*(H,6,7);1H/t13-;;;;;;;;;/m0........./s1
• InChIKey: PYGDIWNCRIFXGG-MYXYZBIASA-N
• XLogP: 10.41
• TPSA: 401.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 11
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2113.20
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

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;4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;tris(2,2,2-trifluoroacetate);chloride?

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;4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;tris(2,2,2-trifluoroacetate);chloride (CID 158821160) 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;4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;tris(2,2,2-trifluoroacetate);chloride.

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;4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;tris(2,2,2-trifluoroacetate);chloride?

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;4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;tris(2,2,2-trifluoroacetate);chloride is CCC(C)Nc1ncc(C#Cc2csc(C)[nH+]2)cn1.Cc1[nH+]c(C#Cc2cnc(N3CCCCCC3)nc2)cs1.Cc1[nH+]c(C#Cc2cnc(O[C@@H](C)c3ccccc3)nc2)cs1.Cc1[nH+]c(C#Cc2cncc(Oc3cccnc3)c2)cs1.Cc1nc(C#Cc2cnc(N3CCCC(CO)C3)nc2)cs1.Cc1nc(C#Cc2cncc(Cl)c2)cs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Cl-].

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;4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;tris(2,2,2-trifluoroacetate);chloride?

The InChIKey is PYGDIWNCRIFXGG-MYXYZBIASA-N. The full InChI is InChI=1S/C18H15N3OS.C16H18N4OS.C16H18N4S.C16H11N3OS.C14H16N4S.C11H7ClN2S.3C2HF3O2.ClH/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;1-12-19-15(11-22-12)5-4-13-7-17-16(18-8-13)20-6-2-3-14(9-20)10-21;1-13-19-15(12-21-13)7-6-14-10-17-16(18-11-14)20-8-4-2-3-5-9-20;1-12-19-14(11-21-12)5-4-13-7-16(10-18-8-13)20-15-3-2-6-17-9-15;1-4-10(2)17-14-15-7-12(8-16-14)5-6-13-9-19-11(3)18-13;1-8-14-11(7-15-8)3-2-9-4-10(12)6-13-5-9;3*3-2(4,5)1(6)7;/h3-7,10-13H,1-2H3;7-8,11,14,21H,2-3,6,9-10H2,1H3;10-12H,2-5,8-9H2,1H3;2-3,6-11H,1H3;7-10H,4H2,1-3H3,(H,15,16,17);4-7H,1H3;3*(H,6,7);1H/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;4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;tris(2,2,2-trifluoroacetate);chloride?

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;4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;tris(2,2,2-trifluoroacetate);chloride has a molecular weight of 2113.20 g/mol, XLogP of 10.41, 11 rotatable bonds, 2 hydrogen bond donors, and 31 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;4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;tris(2,2,2-trifluoroacetate);chloride is sourced from PubChem (CID 158821160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).