2,4-difluoroaniline;N-(2,4-difluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-amine;6-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane

C41H44F4N12O4S — CID 159237503

About 2,4-difluoroaniline;N-(2,4-difluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-amine;6-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane

2,4-difluoroaniline;N-(2,4-difluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-amine;6-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 159237503) has the molecular formula C41H44F4N12O4S and a molecular weight of 876.94 g/mol. Its IUPAC name is 2,4-difluoroaniline;N-(2,4-difluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-amine;6-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

• Compound Name: 2,4-difluoroaniline;N-(2,4-difluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-amine;6-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane
• PubChem CID: 159237503
• Molecular Formula: C41H44F4N12O4S
• Molecular Weight: 876.94 g/mol
• Exact Mass: 876.33
• IUPAC Name: 2,4-difluoroaniline;N-(2,4-difluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-amine;6-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane
• SMILES: Cc1cc(C)n(-c2cc(N3CC4(COC4)C3)nc(Nc3ccc(F)cc3F)n2)n1.Cc1cc(C)n(-c2cc(N3CC4(COC4)C3)nc(S(C)(=O)=O)n2)n1.Nc1ccc(F)cc1F
• InChI: InChI=1S/C20H20F2N6O.C15H19N5O3S.C6H5F2N/c1-12-5-13(2)28(26-12)18-7-17(27-8-20(9-27)10-29-11-20)24-19(25-18)23-16-4-3-14(21)6-15(16)22;1-10-4-11(2)20(18-10)13-5-12(16-14(17-13)24(3,21)22)19-6-15(7-19)8-23-9-15;7-4-1-2-6(9)5(8)3-4/h3-7H,8-11H2,1-2H3,(H,23,24,25);4-5H,6-9H2,1-3H3;1-3H,9H2
• InChIKey: KTQZZYABMQPAAM-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 184.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.94
LogP ≤ 5	5.20
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 2,4-difluoroaniline;N-(2,4-difluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-amine;6-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane?

The IUPAC name of 2,4-difluoroaniline;N-(2,4-difluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-amine;6-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane (CID 159237503) is 2,4-difluoroaniline;N-(2,4-difluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-amine;6-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane.

What is the SMILES notation for 2,4-difluoroaniline;N-(2,4-difluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-amine;6-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane?

The canonical SMILES for 2,4-difluoroaniline;N-(2,4-difluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-amine;6-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane is Cc1cc(C)n(-c2cc(N3CC4(COC4)C3)nc(Nc3ccc(F)cc3F)n2)n1.Cc1cc(C)n(-c2cc(N3CC4(COC4)C3)nc(S(C)(=O)=O)n2)n1.Nc1ccc(F)cc1F.

What is the InChIKey of 2,4-difluoroaniline;N-(2,4-difluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-amine;6-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane?

The InChIKey is KTQZZYABMQPAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O.C15H19N5O3S.C6H5F2N/c1-12-5-13(2)28(26-12)18-7-17(27-8-20(9-27)10-29-11-20)24-19(25-18)23-16-4-3-14(21)6-15(16)22;1-10-4-11(2)20(18-10)13-5-12(16-14(17-13)24(3,21)22)19-6-15(7-19)8-23-9-15;7-4-1-2-6(9)5(8)3-4/h3-7H,8-11H2,1-2H3,(H,23,24,25);4-5H,6-9H2,1-3H3;1-3H,9H2.

What are the key properties of 2,4-difluoroaniline;N-(2,4-difluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-amine;6-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane?

2,4-difluoroaniline;N-(2,4-difluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-amine;6-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 876.94 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoroaniline;N-(2,4-difluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-amine;6-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 159237503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).