2,4-difluoroaniline;4-[2-(2,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide

C41H48F4N16O4S — CID 159938730

About 2,4-difluoroaniline;4-[2-(2,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide

2,4-difluoroaniline;4-[2-(2,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide (PubChem CID 159938730) has the molecular formula C41H48F4N16O4S and a molecular weight of 937.00 g/mol. Its IUPAC name is 2,4-difluoroaniline;4-[2-(2,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 2,4-difluoroaniline;4-[2-(2,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide
• PubChem CID: 159938730
• Molecular Formula: C41H48F4N16O4S
• Molecular Weight: 937.00 g/mol
• Exact Mass: 936.37
• IUPAC Name: 2,4-difluoroaniline;4-[2-(2,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide
• SMILES: Cc1cc(C)n(-c2cc(N3CCNC(C(N)=O)C3)nc(Nc3ccc(F)cc3F)n2)n1.Cc1cc(C)n(-c2cc(N3CCNC(C(N)=O)C3)nc(S(C)(=O)=O)n2)n1.Nc1ccc(F)cc1F
• InChI: InChI=1S/C20H22F2N8O.C15H21N7O3S.C6H5F2N/c1-11-7-12(2)30(28-11)18-9-17(29-6-5-24-16(10-29)19(23)31)26-20(27-18)25-15-4-3-13(21)8-14(15)22;1-9-6-10(2)22(20-9)13-7-12(18-15(19-13)26(3,24)25)21-5-4-17-11(8-21)14(16)23;7-4-1-2-6(9)5(8)3-4/h3-4,7-9,16,24H,5-6,10H2,1-2H3,(H2,23,31)(H,25,26,27);6-7,11,17H,4-5,8H2,1-3H3,(H2,16,23);1-3H,9H2
• InChIKey: OAPCTSXYSIZCNT-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 276.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.00
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoroaniline;4-[2-(2,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide?

The IUPAC name of 2,4-difluoroaniline;4-[2-(2,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide (CID 159938730) is 2,4-difluoroaniline;4-[2-(2,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide.

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

The canonical SMILES for 2,4-difluoroaniline;4-[2-(2,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide is Cc1cc(C)n(-c2cc(N3CCNC(C(N)=O)C3)nc(Nc3ccc(F)cc3F)n2)n1.Cc1cc(C)n(-c2cc(N3CCNC(C(N)=O)C3)nc(S(C)(=O)=O)n2)n1.Nc1ccc(F)cc1F.

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

The InChIKey is OAPCTSXYSIZCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N8O.C15H21N7O3S.C6H5F2N/c1-11-7-12(2)30(28-11)18-9-17(29-6-5-24-16(10-29)19(23)31)26-20(27-18)25-15-4-3-13(21)8-14(15)22;1-9-6-10(2)22(20-9)13-7-12(18-15(19-13)26(3,24)25)21-5-4-17-11(8-21)14(16)23;7-4-1-2-6(9)5(8)3-4/h3-4,7-9,16,24H,5-6,10H2,1-2H3,(H2,23,31)(H,25,26,27);6-7,11,17H,4-5,8H2,1-3H3,(H2,16,23);1-3H,9H2.

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

2,4-difluoroaniline;4-[2-(2,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide has a molecular weight of 937.00 g/mol, XLogP of 2.06, 9 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoroaniline;4-[2-(2,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide is sourced from PubChem (CID 159938730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).