N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-piperidin-1-ylpyridin-1-ium-3-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate;dichloride

C112H115Cl2F3N26O2S7 — CID 162063138

About N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-piperidin-1-ylpyridin-1-ium-3-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate;dichloride

N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-piperidin-1-ylpyridin-1-ium-3-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate;dichloride (PubChem CID 162063138) has the molecular formula C112H115Cl2F3N26O2S7 and a molecular weight of 2209.70 g/mol. Its IUPAC name is N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-piperidin-1-ylpyridin-1-ium-3-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate;dichloride.

Molecular Properties

• Compound Name: N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-piperidin-1-ylpyridin-1-ium-3-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate;dichloride
• PubChem CID: 162063138
• Molecular Formula: C112H115Cl2F3N26O2S7
• Molecular Weight: 2209.70 g/mol
• Exact Mass: 2206.71
• IUPAC Name: N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-piperidin-1-ylpyridin-1-ium-3-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate;dichloride
• SMILES: Cc1[nH+]c(C#Cc2cnc(NC(C)(C)C)nc2)cs1.Cc1nc(C#Cc2ccc(-n3ccc4ccncc43)nc2)cs1.Cc1nc(C#Cc2ccc(N3CCCC3C)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(N3CCCCC3)[nH+]c2)cs1.Cc1nc(C#Cc2cnc(N3CCCC(C)C3)nc2)cs1.Cc1nc(C#Cc2cnc(N3CCCC3C)nc2)cs1.Cc1nc(C#Cc2cnc(N3CCCCC3)nc2)cs1.O=C([O-])C(F)(F)F.[Cl-].[Cl-]
• InChI: InChI=1S/C18H12N4S.C16H18N4S.2C16H17N3S.2C15H16N4S.C14H16N4S.C2HF3O2.2ClH/c1-13-21-16(12-23-13)4-2-14-3-5-18(20-10-14)22-9-7-15-6-8-19-11-17(15)22;1-12-4-3-7-20(10-12)16-17-8-14(9-18-16)5-6-15-11-21-13(2)19-15;1-12-4-3-9-19(12)16-8-6-14(10-17-16)5-7-15-11-20-13(2)18-15;1-13-18-15(12-20-13)7-5-14-6-8-16(17-11-14)19-9-3-2-4-10-19;1-11-4-3-7-19(11)15-16-8-13(9-17-15)5-6-14-10-20-12(2)18-14;1-12-18-14(11-20-12)6-5-13-9-16-15(17-10-13)19-7-3-2-4-8-19;1-10-17-12(9-19-10)6-5-11-7-15-13(16-8-11)18-14(2,3)4;3-2(4,5)1(6)7;;/h3,5-12H,1H3;8-9,11-12H,3-4,7,10H2,1-2H3;6,8,10-12H,3-4,9H2,1-2H3;6,8,11-12H,2-4,9-10H2,1H3;8-11H,3-4,7H2,1-2H3;9-11H,2-4,7-8H2,1H3;7-9H,1-4H3,(H,15,16,18);(H,6,7);2*1H
• InChIKey: LBTORIYKAZSHOO-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 321.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 7
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2209.70
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-piperidin-1-ylpyridin-1-ium-3-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate;dichloride?

The IUPAC name of N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-piperidin-1-ylpyridin-1-ium-3-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate;dichloride (CID 162063138) is N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-piperidin-1-ylpyridin-1-ium-3-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate;dichloride.

What is the SMILES notation for N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-piperidin-1-ylpyridin-1-ium-3-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate;dichloride?

The canonical SMILES for N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-piperidin-1-ylpyridin-1-ium-3-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate;dichloride is Cc1[nH+]c(C#Cc2cnc(NC(C)(C)C)nc2)cs1.Cc1nc(C#Cc2ccc(-n3ccc4ccncc43)nc2)cs1.Cc1nc(C#Cc2ccc(N3CCCC3C)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(N3CCCCC3)[nH+]c2)cs1.Cc1nc(C#Cc2cnc(N3CCCC(C)C3)nc2)cs1.Cc1nc(C#Cc2cnc(N3CCCC3C)nc2)cs1.Cc1nc(C#Cc2cnc(N3CCCCC3)nc2)cs1.O=C([O-])C(F)(F)F.[Cl-].[Cl-].

What is the InChIKey of N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-piperidin-1-ylpyridin-1-ium-3-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate;dichloride?

The InChIKey is LBTORIYKAZSHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4S.C16H18N4S.2C16H17N3S.2C15H16N4S.C14H16N4S.C2HF3O2.2ClH/c1-13-21-16(12-23-13)4-2-14-3-5-18(20-10-14)22-9-7-15-6-8-19-11-17(15)22;1-12-4-3-7-20(10-12)16-17-8-14(9-18-16)5-6-15-11-21-13(2)19-15;1-12-4-3-9-19(12)16-8-6-14(10-17-16)5-7-15-11-20-13(2)18-15;1-13-18-15(12-20-13)7-5-14-6-8-16(17-11-14)19-9-3-2-4-10-19;1-11-4-3-7-19(11)15-16-8-13(9-17-15)5-6-14-10-20-12(2)18-14;1-12-18-14(11-20-12)6-5-13-9-16-15(17-10-13)19-7-3-2-4-8-19;1-10-17-12(9-19-10)6-5-11-7-15-13(16-8-11)18-14(2,3)4;3-2(4,5)1(6)7;;/h3,5-12H,1H3;8-9,11-12H,3-4,7,10H2,1-2H3;6,8,10-12H,3-4,9H2,1-2H3;6,8,11-12H,2-4,9-10H2,1H3;8-11H,3-4,7H2,1-2H3;9-11H,2-4,7-8H2,1H3;7-9H,1-4H3,(H,15,16,18);(H,6,7);2*1H.

What are the key properties of N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-piperidin-1-ylpyridin-1-ium-3-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate;dichloride?

N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-piperidin-1-ylpyridin-1-ium-3-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate;dichloride has a molecular weight of 2209.70 g/mol, XLogP of 12.61, 7 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-piperidin-1-ylpyridin-1-ium-3-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate;dichloride is sourced from PubChem (CID 162063138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).