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

C42H47ClF4N14O2 — CID 160661149

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

1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;2,3-difluoroaniline;1-[4-[6-(2,3-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 160661149) has the molecular formula C42H47ClF4N14O2 and a molecular weight of 891.38 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;2,3-difluoroaniline;1-[4-[6-(2,3-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;2,3-difluoroaniline;1-[4-[6-(2,3-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 160661149
• Molecular Formula: C42H47ClF4N14O2
• Molecular Weight: 891.38 g/mol
• Exact Mass: 890.36
• IUPAC Name: 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;2,3-difluoroaniline;1-[4-[6-(2,3-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2cc(Cl)nc(-n3nc(C)cc3C)n2)CC1.CC(=O)N1CCN(c2cc(Nc3cccc(F)c3F)nc(-n3nc(C)cc3C)n2)CC1.Nc1cccc(F)c1F
• InChI: InChI=1S/C21H23F2N7O.C15H19ClN6O.C6H5F2N/c1-13-11-14(2)30(27-13)21-25-18(24-17-6-4-5-16(22)20(17)23)12-19(26-21)29-9-7-28(8-10-29)15(3)31;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;7-4-2-1-3-5(9)6(4)8/h4-6,11-12H,7-10H2,1-3H3,(H,24,25,26);8-9H,4-7H2,1-3H3;1-3H,9H2
• InChIKey: RLROOCGETQYWJM-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 172.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.38
LogP ≤ 5	6.12
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;2,3-difluoroaniline;1-[4-[6-(2,3-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;2,3-difluoroaniline;1-[4-[6-(2,3-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 160661149) is 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;2,3-difluoroaniline;1-[4-[6-(2,3-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;2,3-difluoroaniline;1-[4-[6-(2,3-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(Cl)nc(-n3nc(C)cc3C)n2)CC1.CC(=O)N1CCN(c2cc(Nc3cccc(F)c3F)nc(-n3nc(C)cc3C)n2)CC1.Nc1cccc(F)c1F.

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

The InChIKey is RLROOCGETQYWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O.C15H19ClN6O.C6H5F2N/c1-13-11-14(2)30(27-13)21-25-18(24-17-6-4-5-16(22)20(17)23)12-19(26-21)29-9-7-28(8-10-29)15(3)31;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;7-4-2-1-3-5(9)6(4)8/h4-6,11-12H,7-10H2,1-3H3,(H,24,25,26);8-9H,4-7H2,1-3H3;1-3H,9H2.

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

1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;2,3-difluoroaniline;1-[4-[6-(2,3-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 891.38 g/mol, XLogP of 6.12, 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;2,3-difluoroaniline;1-[4-[6-(2,3-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 160661149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).