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

C21H25F3N8O3S — CID 24823099

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)n(-c2nc(NC(=O)CN3CCN(C)CC3)cc(-c3nccs3)n2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N8OS.C2HF3O2/c1-13-10-14(2)27(24-13)19-21-15(18-20-4-9-29-18)11-16(23-19)22-17(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)
InChIKeyFRWNJGRVUNMTFS-UHFFFAOYSA-N
MW526.55 g/mol
LogP2.22
Rot. Bonds5

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

N-[2-(3,5-dimethylpyrazol-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 24823099) has the molecular formula C21H25F3N8O3S and a molecular weight of 526.55 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID24823099
Molecular FormulaC21H25F3N8O3S
Molecular Weight526.55 g/mol
Exact Mass526.17
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)n(-c2nc(NC(=O)CN3CCN(C)CC3)cc(-c3nccs3)n2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N8OS.C2HF3O2/c1-13-10-14(2)27(24-13)19-21-15(18-20-4-9-29-18)11-16(23-19)22-17(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)
InChIKeyFRWNJGRVUNMTFS-UHFFFAOYSA-N
XLogP2.22
TPSA129.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 24768413
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 24768407
N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetamide
CID 57428513
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
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
4-cyclopropyl-6-[4-(2-fluoropropyl)piperazin-1-yl]-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,3,5-triazin-2-amine;2,2,2-trifluoroacetic acid
CID 167922449
N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 57428511
N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 57428512
N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)propanamide
CID 57428516
2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
CID 57462838
N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-[(3S)-3-(ethylamino)pyrrolidin-1-yl]acetamide
CID 57462839
2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide
CID 57462840

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid (CID 24823099) is N-[2-(3,5-dimethylpyrazol-1-yl)-6-(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-[2-(3,5-dimethylpyrazol-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid is Cc1cc(C)n(-c2nc(NC(=O)CN3CCN(C)CC3)cc(-c3nccs3)n2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is FRWNJGRVUNMTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8OS.C2HF3O2/c1-13-10-14(2)27(24-13)19-21-15(18-20-4-9-29-18)11-16(23-19)22-17(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-[2-(3,5-dimethylpyrazol-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid?
N-[2-(3,5-dimethylpyrazol-1-yl)-6-(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-[2-(3,5-dimethylpyrazol-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24823099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).