1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-(4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;4-fluoroaniline

C43H52F2N14O4S — CID 161124409

About 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-(4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;4-fluoroaniline

1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-(4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;4-fluoroaniline (PubChem CID 161124409) has the molecular formula C43H52F2N14O4S and a molecular weight of 899.05 g/mol. Its IUPAC name is 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-(4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;4-fluoroaniline.

Molecular Properties

• Compound Name: 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-(4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;4-fluoroaniline
• PubChem CID: 161124409
• Molecular Formula: C43H52F2N14O4S
• Molecular Weight: 899.05 g/mol
• Exact Mass: 898.40
• IUPAC Name: 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-(4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;4-fluoroaniline
• SMILES: CC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(Nc3ccc(F)cc3)n2)CC1.CC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(S(C)(=O)=O)n2)CC1.Nc1ccc(F)cc1
• InChI: InChI=1S/C21H24FN7O.C16H22N6O3S.C6H6FN/c1-14-12-15(2)29(26-14)20-13-19(28-10-8-27(9-11-28)16(3)30)24-21(25-20)23-18-6-4-17(22)5-7-18;1-11-9-12(2)22(19-11)15-10-14(17-16(18-15)26(4,24)25)21-7-5-20(6-8-21)13(3)23;7-5-1-3-6(8)4-2-5/h4-7,12-13H,8-11H2,1-3H3,(H,23,24,25);9-10H,5-8H2,1-4H3;1-4H,8H2
• InChIKey: ULJFQWQLQXRLAZ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 206.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.05
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-(4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;4-fluoroaniline?

The IUPAC name of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-(4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;4-fluoroaniline (CID 161124409) is 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-(4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;4-fluoroaniline.

What is the SMILES notation for 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-(4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;4-fluoroaniline?

The canonical SMILES for 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-(4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;4-fluoroaniline is CC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(Nc3ccc(F)cc3)n2)CC1.CC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(S(C)(=O)=O)n2)CC1.Nc1ccc(F)cc1.

What is the InChIKey of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-(4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;4-fluoroaniline?

The InChIKey is ULJFQWQLQXRLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O.C16H22N6O3S.C6H6FN/c1-14-12-15(2)29(26-14)20-13-19(28-10-8-27(9-11-28)16(3)30)24-21(25-20)23-18-6-4-17(22)5-7-18;1-11-9-12(2)22(19-11)15-10-14(17-16(18-15)26(4,24)25)21-7-5-20(6-8-21)13(3)23;7-5-1-3-6(8)4-2-5/h4-7,12-13H,8-11H2,1-3H3,(H,23,24,25);9-10H,5-8H2,1-4H3;1-4H,8H2.

What are the key properties of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-(4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;4-fluoroaniline?

1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-(4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;4-fluoroaniline has a molecular weight of 899.05 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-(4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;4-fluoroaniline is sourced from PubChem (CID 161124409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).