tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolo[2,3-c]pyridin-6-ium-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;pentakis(2,2,2-trifluoroacetate)

C106H100F15N25O13S7 — CID 159444109

About tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolo[2,3-c]pyridin-6-ium-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;pentakis(2,2,2-trifluoroacetate)

tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolo[2,3-c]pyridin-6-ium-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;pentakis(2,2,2-trifluoroacetate) (PubChem CID 159444109) has the molecular formula C106H100F15N25O13S7 and a molecular weight of 2441.57 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolo[2,3-c]pyridin-6-ium-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;pentakis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolo[2,3-c]pyridin-6-ium-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;pentakis(2,2,2-trifluoroacetate)
• PubChem CID: 159444109
• Molecular Formula: C106H100F15N25O13S7
• Molecular Weight: 2441.57 g/mol
• Exact Mass: 2439.57
• IUPAC Name: tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolo[2,3-c]pyridin-6-ium-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;pentakis(2,2,2-trifluoroacetate)
• SMILES: Cc1[nH+]c(C#Cc2cnc(N3CC=CC3)nc2)cs1.Cc1[nH+]c(C#Cc2cnc(N3CCCC(C)C3)nc2)cs1.Cc1[nH+]c(C#Cc2cnc(N3CCSCC3)nc2)cs1.Cc1[nH+]c(C#Cc2cnc(NC3CCCC3)nc2)cs1.Cc1nc(C#Cc2cnc(-n3ccc4cc[nH+]cc43)nc2)cs1.Cc1nc(C#Cc2cnc(OC3CCN(C(=O)OC(C)(C)C)CC3)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/C20H24N4O3S.C17H11N5S.C16H18N4S.C15H16N4S.C14H14N4S2.C14H12N4S.5C2HF3O2/c1-14-23-16(13-28-14)6-5-15-11-21-18(22-12-15)26-17-7-9-24(10-8-17)19(25)27-20(2,3)4;1-12-21-15(11-23-12)3-2-13-8-19-17(20-9-13)22-7-5-14-4-6-18-10-16(14)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;1-11-18-14(10-20-11)7-6-12-8-16-15(17-9-12)19-13-4-2-3-5-13;1-11-17-13(10-20-11)3-2-12-8-15-14(16-9-12)18-4-6-19-7-5-18;1-11-17-13(10-19-11)5-4-12-8-15-14(16-9-12)18-6-2-3-7-18;5*3-2(4,5)1(6)7/h11-13,17H,7-10H2,1-4H3;4-11H,1H3;8-9,11-12H,3-4,7,10H2,1-2H3;8-10,13H,2-5H2,1H3,(H,16,17,19);8-10H,4-7H2,1H3;2-3,8-10H,6-7H2,1H3;5*(H,6,7)
• InChIKey: YIYMRYJYXINTDA-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 517.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 39
• Rotatable Bonds: 8
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2441.57
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolo[2,3-c]pyridin-6-ium-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;pentakis(2,2,2-trifluoroacetate)?

The IUPAC name of tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolo[2,3-c]pyridin-6-ium-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;pentakis(2,2,2-trifluoroacetate) (CID 159444109) is tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolo[2,3-c]pyridin-6-ium-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;pentakis(2,2,2-trifluoroacetate).

What is the SMILES notation for tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolo[2,3-c]pyridin-6-ium-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;pentakis(2,2,2-trifluoroacetate)?

The canonical SMILES for tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolo[2,3-c]pyridin-6-ium-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;pentakis(2,2,2-trifluoroacetate) is Cc1[nH+]c(C#Cc2cnc(N3CC=CC3)nc2)cs1.Cc1[nH+]c(C#Cc2cnc(N3CCCC(C)C3)nc2)cs1.Cc1[nH+]c(C#Cc2cnc(N3CCSCC3)nc2)cs1.Cc1[nH+]c(C#Cc2cnc(NC3CCCC3)nc2)cs1.Cc1nc(C#Cc2cnc(-n3ccc4cc[nH+]cc43)nc2)cs1.Cc1nc(C#Cc2cnc(OC3CCN(C(=O)OC(C)(C)C)CC3)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 tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolo[2,3-c]pyridin-6-ium-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;pentakis(2,2,2-trifluoroacetate)?

The InChIKey is YIYMRYJYXINTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S.C17H11N5S.C16H18N4S.C15H16N4S.C14H14N4S2.C14H12N4S.5C2HF3O2/c1-14-23-16(13-28-14)6-5-15-11-21-18(22-12-15)26-17-7-9-24(10-8-17)19(25)27-20(2,3)4;1-12-21-15(11-23-12)3-2-13-8-19-17(20-9-13)22-7-5-14-4-6-18-10-16(14)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;1-11-18-14(10-20-11)7-6-12-8-16-15(17-9-12)19-13-4-2-3-5-13;1-11-17-13(10-20-11)3-2-12-8-15-14(16-9-12)18-4-6-19-7-5-18;1-11-17-13(10-19-11)5-4-12-8-15-14(16-9-12)18-6-2-3-7-18;5*3-2(4,5)1(6)7/h11-13,17H,7-10H2,1-4H3;4-11H,1H3;8-9,11-12H,3-4,7,10H2,1-2H3;8-10,13H,2-5H2,1H3,(H,16,17,19);8-10H,4-7H2,1H3;2-3,8-10H,6-7H2,1H3;5*(H,6,7).

What are the key properties of tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolo[2,3-c]pyridin-6-ium-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;pentakis(2,2,2-trifluoroacetate)?

tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolo[2,3-c]pyridin-6-ium-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;pentakis(2,2,2-trifluoroacetate) has a molecular weight of 2441.57 g/mol, XLogP of 10.07, 8 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate;N-cyclopentyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine;4-[2-[2-(2,5-dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-(2-pyrrolo[2,3-c]pyridin-6-ium-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine;pentakis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 159444109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).