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

C94H99N23O2S6 — CID 159340748

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

4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol (PubChem CID 159340748) has the molecular formula C94H99N23O2S6 and a molecular weight of 1775.39 g/mol. Its IUPAC name is 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol.

Molecular Properties

• Compound Name: 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol
• PubChem CID: 159340748
• Molecular Formula: C94H99N23O2S6
• Molecular Weight: 1775.39 g/mol
• Exact Mass: 1773.67
• IUPAC Name: 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol
• SMILES: CCC(C)Nc1ncc(C#Cc2csc(C)n2)cn1.Cc1nc(C#Cc2cnc(N3CCCC(CO)C3)nc2)cs1.Cc1nc(C#Cc2cnc(N3CCCC3)nc2)cs1.Cc1nc(C#Cc2cnc(N3CCCCC3C)nc2)cs1.Cc1nc(C#Cc2cnc(N3CCCCCC3)nc2)cs1.Cc1nc(C#Cc2cnc(O[C@@H](C)c3ccccc3)nc2)cs1
• InChI: InChI=1S/C18H15N3OS.C16H18N4OS.2C16H18N4S.C14H14N4S.C14H16N4S/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;1-12-5-3-4-8-20(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/h3-7,10-13H,1-2H3;7-8,11,14,21H,2-3,6,9-10H2,1H3;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)/t13-;;;;;/m0...../s1
• InChIKey: LGCLERLDOVMVPA-VFZNITTPSA-N
• XLogP: 16.77
• TPSA: 286.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 11
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1775.39
LogP ≤ 5	16.77
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-thiazole;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol?

The IUPAC name of 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol (CID 159340748) is 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol.

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

The canonical SMILES for 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol is CCC(C)Nc1ncc(C#Cc2csc(C)n2)cn1.Cc1nc(C#Cc2cnc(N3CCCC(CO)C3)nc2)cs1.Cc1nc(C#Cc2cnc(N3CCCC3)nc2)cs1.Cc1nc(C#Cc2cnc(N3CCCCC3C)nc2)cs1.Cc1nc(C#Cc2cnc(N3CCCCCC3)nc2)cs1.Cc1nc(C#Cc2cnc(O[C@@H](C)c3ccccc3)nc2)cs1.

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

The InChIKey is LGCLERLDOVMVPA-VFZNITTPSA-N. The full InChI is InChI=1S/C18H15N3OS.C16H18N4OS.2C16H18N4S.C14H14N4S.C14H16N4S/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;1-12-5-3-4-8-20(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/h3-7,10-13H,1-2H3;7-8,11,14,21H,2-3,6,9-10H2,1H3;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)/t13-;;;;;/m0...../s1.

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

4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol has a molecular weight of 1775.39 g/mol, XLogP of 16.77, 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-thiazole;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 159340748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).