5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine;3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[1.1.1]pentane-1,3-diamine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C68H69F3N22O2S — CID 158101300

About 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine;3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[1.1.1]pentane-1,3-diamine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine;3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[1.1.1]pentane-1,3-diamine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 158101300) has the molecular formula C68H69F3N22O2S and a molecular weight of 1315.51 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine;3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[1.1.1]pentane-1,3-diamine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine;3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[1.1.1]pentane-1,3-diamine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
• PubChem CID: 158101300
• Molecular Formula: C68H69F3N22O2S
• Molecular Weight: 1315.51 g/mol
• Exact Mass: 1314.56
• IUPAC Name: 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine;3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[1.1.1]pentane-1,3-diamine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
• SMILES: Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC45CC(CS(C)(=O)=O)(C4)C5)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC45CC(N)(C4)C5)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(F)(F)F)n3)c2)cn1
• InChI: InChI=1S/C25H27N7O2S.C23H24N8.C20H18F3N7/c1-31-11-19(8-27-31)17-5-4-6-18(7-17)22-26-10-21(20-9-28-32(2)12-20)23(29-22)30-25-13-24(14-25,15-25)16-35(3,33)34;1-30-10-17(7-26-30)15-4-3-5-16(6-15)20-25-9-19(18-8-27-31(2)11-18)21(28-20)29-23-12-22(24,13-23)14-23;1-29-10-15(7-26-29)13-4-3-5-14(6-13)18-24-9-17(16-8-27-30(2)11-16)19(28-18)25-12-20(21,22)23/h4-12H,13-16H2,1-3H3,(H,26,29,30);3-11H,12-14,24H2,1-2H3,(H,25,28,29);3-11H,12H2,1-2H3,(H,24,25,28)
• InChIKey: FPHDRJUTWDFEHV-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 280.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.51
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine;3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[1.1.1]pentane-1,3-diamine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

The IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine;3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[1.1.1]pentane-1,3-diamine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 158101300) is 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine;3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[1.1.1]pentane-1,3-diamine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine;3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[1.1.1]pentane-1,3-diamine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

The canonical SMILES for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine;3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[1.1.1]pentane-1,3-diamine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC45CC(CS(C)(=O)=O)(C4)C5)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC45CC(N)(C4)C5)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(F)(F)F)n3)c2)cn1.

What is the InChIKey of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine;3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[1.1.1]pentane-1,3-diamine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

The InChIKey is FPHDRJUTWDFEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2S.C23H24N8.C20H18F3N7/c1-31-11-19(8-27-31)17-5-4-6-18(7-17)22-26-10-21(20-9-28-32(2)12-20)23(29-22)30-25-13-24(14-25,15-25)16-35(3,33)34;1-30-10-17(7-26-30)15-4-3-5-16(6-15)20-25-9-19(18-8-27-31(2)11-18)21(28-20)29-23-12-22(24,13-23)14-23;1-29-10-15(7-26-29)13-4-3-5-14(6-13)18-24-9-17(16-8-27-30(2)11-16)19(28-18)25-12-20(21,22)23/h4-12H,13-16H2,1-3H3,(H,26,29,30);3-11H,12-14,24H2,1-2H3,(H,25,28,29);3-11H,12H2,1-2H3,(H,24,25,28).

What are the key properties of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine;3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[1.1.1]pentane-1,3-diamine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine;3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[1.1.1]pentane-1,3-diamine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 1315.51 g/mol, XLogP of 10.23, 17 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine;3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[1.1.1]pentane-1,3-diamine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 158101300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).