6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine;methane

C57H62F6N16O4S2 — CID 158067614

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

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine;methane (PubChem CID 158067614) has the molecular formula C57H62F6N16O4S2 and a molecular weight of 1213.35 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine;methane.

Molecular Properties

• Compound Name: 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine;methane
• PubChem CID: 158067614
• Molecular Formula: C57H62F6N16O4S2
• Molecular Weight: 1213.35 g/mol
• Exact Mass: 1212.45
• IUPAC Name: 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine;methane
• SMILES: C.C.C.CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(S(C)(=O)=O)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(SC)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1
• InChI: InChI=1S/C27H25F3N8O3S.C27H25F3N8OS.3CH4/c1-4-37-13-19(27(28,29)30)34-23(37)17-7-5-15(6-8-17)12-38-24-18(26(36-38)42(3,39)40)11-31-22(35-24)20-21(16-9-10-16)32-14-33-25(20)41-2;1-4-37-13-19(27(28,29)30)34-23(37)17-7-5-15(6-8-17)12-38-24-18(26(36-38)40-3)11-31-22(35-24)20-21(16-9-10-16)32-14-33-25(20)39-2;;;/h5-8,11,13-14,16H,4,9-10,12H2,1-3H3;5-8,11,13-14,16H,4,9-10,12H2,1-3H3;3*1H4
• InChIKey: FLKSVRHXAXGAMW-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 227.00 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.35
LogP ≤ 5	12.27
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-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine;methane?

The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine;methane (CID 158067614) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine;methane.

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

The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine;methane is C.C.C.CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(S(C)(=O)=O)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(SC)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.

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

The InChIKey is FLKSVRHXAXGAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O3S.C27H25F3N8OS.3CH4/c1-4-37-13-19(27(28,29)30)34-23(37)17-7-5-15(6-8-17)12-38-24-18(26(36-38)42(3,39)40)11-31-22(35-24)20-21(16-9-10-16)32-14-33-25(20)41-2;1-4-37-13-19(27(28,29)30)34-23(37)17-7-5-15(6-8-17)12-38-24-18(26(36-38)40-3)11-31-22(35-24)20-21(16-9-10-16)32-14-33-25(20)39-2;;;/h5-8,11,13-14,16H,4,9-10,12H2,1-3H3;5-8,11,13-14,16H,4,9-10,12H2,1-3H3;3*1H4.

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

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine;methane has a molecular weight of 1213.35 g/mol, XLogP of 12.27, 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-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine;methane is sourced from PubChem (CID 158067614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).