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

C42H49ClF2N14O2 — CID 159753361

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

1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-(3-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;3-fluoroaniline (PubChem CID 159753361) has the molecular formula C42H49ClF2N14O2 and a molecular weight of 855.40 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-(3-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;3-fluoroaniline.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-(3-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;3-fluoroaniline
• PubChem CID: 159753361
• Molecular Formula: C42H49ClF2N14O2
• Molecular Weight: 855.40 g/mol
• Exact Mass: 854.38
• IUPAC Name: 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-(3-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;3-fluoroaniline
• SMILES: CC(=O)N1CCN(c2cc(Cl)nc(-n3nc(C)cc3C)n2)CC1.CC(=O)N1CCN(c2cc(Nc3cccc(F)c3)nc(-n3nc(C)cc3C)n2)CC1.Nc1cccc(F)c1
• InChI: InChI=1S/C21H24FN7O.C15H19ClN6O.C6H6FN/c1-14-11-15(2)29(26-14)21-24-19(23-18-6-4-5-17(22)12-18)13-20(25-21)28-9-7-27(8-10-28)16(3)30;1-10-8-11(2)22(19-10)15-17-13(16)9-14(18-15)21-6-4-20(5-7-21)12(3)23;7-5-2-1-3-6(8)4-5/h4-6,11-13H,7-10H2,1-3H3,(H,23,24,25);8-9H,4-7H2,1-3H3;1-4H,8H2
• InChIKey: NDYBIOPZTHNENJ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 172.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.40
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-(3-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;3-fluoroaniline (CID 159753361) is 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-(3-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;3-fluoroaniline.

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

The canonical SMILES for 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-(3-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;3-fluoroaniline is CC(=O)N1CCN(c2cc(Cl)nc(-n3nc(C)cc3C)n2)CC1.CC(=O)N1CCN(c2cc(Nc3cccc(F)c3)nc(-n3nc(C)cc3C)n2)CC1.Nc1cccc(F)c1.

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

The InChIKey is NDYBIOPZTHNENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O.C15H19ClN6O.C6H6FN/c1-14-11-15(2)29(26-14)21-24-19(23-18-6-4-5-17(22)12-18)13-20(25-21)28-9-7-27(8-10-28)16(3)30;1-10-8-11(2)22(19-10)15-17-13(16)9-14(18-15)21-6-4-20(5-7-21)12(3)23;7-5-2-1-3-6(8)4-5/h4-6,11-13H,7-10H2,1-3H3,(H,23,24,25);8-9H,4-7H2,1-3H3;1-4H,8H2.

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

1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-(3-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;3-fluoroaniline has a molecular weight of 855.40 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-(3-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone;3-fluoroaniline is sourced from PubChem (CID 159753361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).