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

C19H21F3N8O3S — CID 24823257

IUPAC2-(4-methylpiperazin-1-yl)-N-[6-pyrazol-1-yl-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-c3nccs3)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N8OS.C2HF3O2/c1-23-6-8-24(9-7-23)12-15(26)20-13-11-14(25-5-2-3-19-25)22-16(21-13)17-18-4-10-27-17;3-2(4,5)1(6)7/h2-5,10-11H,6-9,12H2,1H3,(H,20,21,22,26);(H,6,7)
InChIKeyYIEFUTDMKJOXCL-UHFFFAOYSA-N
MW498.49 g/mol
LogP1.61
Rot. Bonds5

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

2-(4-methylpiperazin-1-yl)-N-[6-pyrazol-1-yl-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 24823257) has the molecular formula C19H21F3N8O3S and a molecular weight of 498.49 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[6-pyrazol-1-yl-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-[6-pyrazol-1-yl-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID24823257
Molecular FormulaC19H21F3N8O3S
Molecular Weight498.49 g/mol
Exact Mass498.14
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[6-pyrazol-1-yl-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-c3nccs3)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N8OS.C2HF3O2/c1-23-6-8-24(9-7-23)12-15(26)20-13-11-14(25-5-2-3-19-25)22-16(21-13)17-18-4-10-27-17;3-2(4,5)1(6)7/h2-5,10-11H,6-9,12H2,1H3,(H,20,21,22,26);(H,6,7)
InChIKeyYIEFUTDMKJOXCL-UHFFFAOYSA-N
XLogP1.61
TPSA129.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[6-pyrazol-1-yl-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[6-pyrazol-1-yl-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide;2,2,2-trifluoroacetic acid (CID 24823257) is 2-(4-methylpiperazin-1-yl)-N-[6-pyrazol-1-yl-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[6-pyrazol-1-yl-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[6-pyrazol-1-yl-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide;2,2,2-trifluoroacetic acid is CN1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-c3nccs3)n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[6-pyrazol-1-yl-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is YIEFUTDMKJOXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8OS.C2HF3O2/c1-23-6-8-24(9-7-23)12-15(26)20-13-11-14(25-5-2-3-19-25)22-16(21-13)17-18-4-10-27-17;3-2(4,5)1(6)7/h2-5,10-11H,6-9,12H2,1H3,(H,20,21,22,26);(H,6,7).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[6-pyrazol-1-yl-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide;2,2,2-trifluoroacetic acid?
2-(4-methylpiperazin-1-yl)-N-[6-pyrazol-1-yl-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 498.49 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-[6-pyrazol-1-yl-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24823257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).