6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfanylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfonylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane

C55H58F6N16O4S2 — CID 159727631

About 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfanylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfonylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfanylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfonylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane (PubChem CID 159727631) has the molecular formula C55H58F6N16O4S2 and a molecular weight of 1185.30 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfanylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfonylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane.

Molecular Properties

• Compound Name: 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfanylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfonylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane
• PubChem CID: 159727631
• Molecular Formula: C55H58F6N16O4S2
• Molecular Weight: 1185.30 g/mol
• Exact Mass: 1184.42
• IUPAC Name: 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfanylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfonylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane
• SMILES: C.C.C.COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4CS(C)(=O)=O)cc3)c2n1.COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4CSC)cc3)c2n1
• InChI: InChI=1S/C26H23F3N8O3S.C26H23F3N8OS.3CH4/c1-40-25-20(21(16-7-8-16)31-13-32-25)22-30-9-18-10-33-37(24(18)35-22)11-15-3-5-17(6-4-15)23-34-19(26(27,28)29)12-36(23)14-41(2,38)39;1-38-25-20(21(16-7-8-16)31-13-32-25)22-30-9-18-10-33-37(24(18)35-22)11-15-3-5-17(6-4-15)23-34-19(26(27,28)29)12-36(23)14-39-2;;;/h3-6,9-10,12-13,16H,7-8,11,14H2,1-2H3;3-6,9-10,12-13,16H,7-8,11,14H2,1-2H3;3*1H4
• InChIKey: NAVHYLWTQCGTFR-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 227.00 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.30
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfanylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfonylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane?

The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfanylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfonylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane (CID 159727631) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfanylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfonylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane.

What is the SMILES notation for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfanylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfonylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane?

The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfanylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfonylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane is C.C.C.COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4CS(C)(=O)=O)cc3)c2n1.COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4CSC)cc3)c2n1.

What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfanylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfonylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane?

The InChIKey is NAVHYLWTQCGTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N8O3S.C26H23F3N8OS.3CH4/c1-40-25-20(21(16-7-8-16)31-13-32-25)22-30-9-18-10-33-37(24(18)35-22)11-15-3-5-17(6-4-15)23-34-19(26(27,28)29)12-36(23)14-41(2,38)39;1-38-25-20(21(16-7-8-16)31-13-32-25)22-30-9-18-10-33-37(24(18)35-22)11-15-3-5-17(6-4-15)23-34-19(26(27,28)29)12-36(23)14-39-2;;;/h3-6,9-10,12-13,16H,7-8,11,14H2,1-2H3;3-6,9-10,12-13,16H,7-8,11,14H2,1-2H3;3*1H4.

What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfanylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfonylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane?

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfanylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfonylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane has a molecular weight of 1185.30 g/mol, XLogP of 11.43, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfanylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(methylsulfonylmethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane is sourced from PubChem (CID 159727631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).