N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid

C21H25F3N8O3S — CID 24823907

About N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid

N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 24823907) has the molecular formula C21H25F3N8O3S and a molecular weight of 526.55 g/mol. Its IUPAC name is N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 24823907
• Molecular Formula: C21H25F3N8O3S
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.17
• IUPAC Name: N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(C)n(-c2cc(NC(=O)CN3CCN(C)CC3)nc(-c3nccs3)n2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24N8OS.C2HF3O2/c1-13-10-14(2)27(24-13)16-11-15(22-18(23-16)19-20-4-9-29-19)21-17(28)12-26-7-5-25(3)6-8-26;3-2(4,5)1(6)7/h4,9-11H,5-8,12H2,1-3H3,(H,21,22,23,28);(H,6,7)
• InChIKey: CMLUQPLBGNLJKH-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 129.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid (CID 24823907) is N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid is Cc1cc(C)n(-c2cc(NC(=O)CN3CCN(C)CC3)nc(-c3nccs3)n2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is CMLUQPLBGNLJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8OS.C2HF3O2/c1-13-10-14(2)27(24-13)16-11-15(22-18(23-16)19-20-4-9-29-19)21-17(28)12-26-7-5-25(3)6-8-26;3-2(4,5)1(6)7/h4,9-11H,5-8,12H2,1-3H3,(H,21,22,23,28);(H,6,7).

What are the key properties of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid?

N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 526.55 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24823907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).