tert-butyl (1R,4R)-5-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3,4-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-2-amine;3,4-difluoroaniline

C71H83F6N21O6S — CID 158466434

About tert-butyl (1R,4R)-5-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3,4-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-2-amine;3,4-difluoroaniline

tert-butyl (1R,4R)-5-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3,4-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-2-amine;3,4-difluoroaniline (PubChem CID 158466434) has the molecular formula C71H83F6N21O6S and a molecular weight of 1472.64 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3,4-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-2-amine;3,4-difluoroaniline.

Molecular Properties

• Compound Name: tert-butyl (1R,4R)-5-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3,4-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-2-amine;3,4-difluoroaniline
• PubChem CID: 158466434
• Molecular Formula: C71H83F6N21O6S
• Molecular Weight: 1472.64 g/mol
• Exact Mass: 1471.65
• IUPAC Name: tert-butyl (1R,4R)-5-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3,4-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-2-amine;3,4-difluoroaniline
• SMILES: Cc1cc(C)n(-c2cc(N3C[C@H]4C[C@@H]3CN4)nc(Nc3ccc(F)c(F)c3)n2)n1.Cc1cc(C)n(-c2cc(N3C[C@H]4C[C@@H]3CN4C(=O)OC(C)(C)C)nc(Nc3ccc(F)c(F)c3)n2)n1.Cc1cc(C)n(-c2cc(N3C[C@H]4C[C@@H]3CN4C(=O)OC(C)(C)C)nc(S(C)(=O)=O)n2)n1.Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C25H29F2N7O2.C20H21F2N7.C20H28N6O4S.C6H5F2N/c1-14-8-15(2)34(31-14)22-11-21(29-23(30-22)28-16-6-7-19(26)20(27)9-16)32-12-18-10-17(32)13-33(18)24(35)36-25(3,4)5;1-11-5-12(2)29(27-11)19-8-18(28-10-14-6-15(28)9-23-14)25-20(26-19)24-13-3-4-16(21)17(22)7-13;1-12-7-13(2)26(23-12)17-9-16(21-18(22-17)31(6,28)29)24-10-15-8-14(24)11-25(15)19(27)30-20(3,4)5;7-5-2-1-4(9)3-6(5)8/h6-9,11,17-18H,10,12-13H2,1-5H3,(H,28,29,30);3-5,7-8,14-15,23H,6,9-10H2,1-2H3,(H,24,25,26);7,9,14-15H,8,10-11H2,1-6H3;1-3H,9H2/t17-,18-;2*14-,15-;/m111./s1
• InChIKey: HFUOULDICVSSLR-DHULWEARSA-N
• XLogP: 10.78
• TPSA: 295.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1472.64
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3,4-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-2-amine;3,4-difluoroaniline?

The IUPAC name of tert-butyl (1R,4R)-5-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3,4-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-2-amine;3,4-difluoroaniline (CID 158466434) is tert-butyl (1R,4R)-5-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3,4-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-2-amine;3,4-difluoroaniline.

What is the SMILES notation for tert-butyl (1R,4R)-5-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3,4-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-2-amine;3,4-difluoroaniline?

The canonical SMILES for tert-butyl (1R,4R)-5-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3,4-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-2-amine;3,4-difluoroaniline is Cc1cc(C)n(-c2cc(N3C[C@H]4C[C@@H]3CN4)nc(Nc3ccc(F)c(F)c3)n2)n1.Cc1cc(C)n(-c2cc(N3C[C@H]4C[C@@H]3CN4C(=O)OC(C)(C)C)nc(Nc3ccc(F)c(F)c3)n2)n1.Cc1cc(C)n(-c2cc(N3C[C@H]4C[C@@H]3CN4C(=O)OC(C)(C)C)nc(S(C)(=O)=O)n2)n1.Nc1ccc(F)c(F)c1.

What is the InChIKey of tert-butyl (1R,4R)-5-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3,4-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-2-amine;3,4-difluoroaniline?

The InChIKey is HFUOULDICVSSLR-DHULWEARSA-N. The full InChI is InChI=1S/C25H29F2N7O2.C20H21F2N7.C20H28N6O4S.C6H5F2N/c1-14-8-15(2)34(31-14)22-11-21(29-23(30-22)28-16-6-7-19(26)20(27)9-16)32-12-18-10-17(32)13-33(18)24(35)36-25(3,4)5;1-11-5-12(2)29(27-11)19-8-18(28-10-14-6-15(28)9-23-14)25-20(26-19)24-13-3-4-16(21)17(22)7-13;1-12-7-13(2)26(23-12)17-9-16(21-18(22-17)31(6,28)29)24-10-15-8-14(24)11-25(15)19(27)30-20(3,4)5;7-5-2-1-4(9)3-6(5)8/h6-9,11,17-18H,10,12-13H2,1-5H3,(H,28,29,30);3-5,7-8,14-15,23H,6,9-10H2,1-2H3,(H,24,25,26);7,9,14-15H,8,10-11H2,1-6H3;1-3H,9H2/t17-,18-;2*14-,15-;/m111./s1.

What are the key properties of tert-butyl (1R,4R)-5-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3,4-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-2-amine;3,4-difluoroaniline?

tert-butyl (1R,4R)-5-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3,4-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-2-amine;3,4-difluoroaniline has a molecular weight of 1472.64 g/mol, XLogP of 10.78, 11 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,4R)-5-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3,4-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-2-amine;3,4-difluoroaniline is sourced from PubChem (CID 158466434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).