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-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane

C53H54F6N16O2S — CID 158882153

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-[5-(trifluoromethyl)-1H-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-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane (PubChem CID 158882153) has the molecular formula C53H54F6N16O2S and a molecular weight of 1093.18 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-[5-(trifluoromethyl)-1H-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-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane
• PubChem CID: 158882153
• Molecular Formula: C53H54F6N16O2S
• Molecular Weight: 1093.18 g/mol
• Exact Mass: 1092.42
• 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-[5-(trifluoromethyl)-1H-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)cn4CSC)cc3)c2n1.COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4ncc(C(F)(F)F)[nH]4)cc3)c2n1
• InChI: InChI=1S/C26H23F3N8OS.C24H19F3N8O.3CH4/c1-38-25-20(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;1-36-23-18(19(14-6-7-14)30-12-31-23)21-28-8-16-9-32-35(22(16)34-21)11-13-2-4-15(5-3-13)20-29-10-17(33-20)24(25,26)27;;;/h3-6,9-10,12-13,16H,7-8,11,14H2,1-2H3;2-5,8-10,12,14H,6-7,11H2,1H3,(H,29,33);3*1H4
• InChIKey: JDDSHZBXBQYKKP-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 203.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.18
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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-[5-(trifluoromethyl)-1H-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-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane (CID 158882153) 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-[5-(trifluoromethyl)-1H-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-[5-(trifluoromethyl)-1H-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-[5-(trifluoromethyl)-1H-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)cn4CSC)cc3)c2n1.COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4ncc(C(F)(F)F)[nH]4)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-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane?

The InChIKey is JDDSHZBXBQYKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N8OS.C24H19F3N8O.3CH4/c1-38-25-20(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;1-36-23-18(19(14-6-7-14)30-12-31-23)21-28-8-16-9-32-35(22(16)34-21)11-13-2-4-15(5-3-13)20-29-10-17(33-20)24(25,26)27;;;/h3-6,9-10,12-13,16H,7-8,11,14H2,1-2H3;2-5,8-10,12,14H,6-7,11H2,1H3,(H,29,33);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-[5-(trifluoromethyl)-1H-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-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane has a molecular weight of 1093.18 g/mol, XLogP of 11.96, 14 rotatable bonds, 1 hydrogen bond donors, and 18 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-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;methane is sourced from PubChem (CID 158882153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).