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

C₅₆H₅₉BrF₆N₁₆O₂S — CID 157499618

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

3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;methane (PubChem CID 157499618) has the molecular formula C₅₆H₅₉BrF₆N₁₆O₂S and a molecular weight of 1214.16 g/mol. Its IUPAC name is 3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;methane.

Molecular Properties

• Compound Name: 3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;methane
• PubChem CID: 157499618
• Molecular Formula: C₅₆H₅₉BrF₆N₁₆O₂S
• Molecular Weight: 1214.16 g/mol
• Exact Mass: 1212.38
• IUPAC Name: 3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;methane
• SMILES: C.C.C.CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(Br)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(SC)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1
• InChI: InChI=1S/C27H25F3N8OS.C26H22BrF3N8O.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)40-3)11-31-22(35-24)20-21(16-9-10-16)32-14-33-25(20)39-2;1-3-37-12-18(26(28,29)30)34-23(37)16-6-4-14(5-7-16)11-38-24-17(21(27)36-38)10-31-22(35-24)19-20(15-8-9-15)32-13-33-25(19)39-2;;;/h5-8,11,13-14,16H,4,9-10,12H2,1-3H3;4-7,10,12-13,15H,3,8-9,11H2,1-2H3;3*1H4
• InChIKey: BYGFJUNXHPWPPW-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 192.86 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.16
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of 3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;methane (CID 157499618) is 3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;methane.

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

The canonical SMILES for 3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;methane is C.C.C.CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(Br)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 3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;methane?

The InChIKey is BYGFJUNXHPWPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8OS.C26H22BrF3N8O.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)40-3)11-31-22(35-24)20-21(16-9-10-16)32-14-33-25(20)39-2;1-3-37-12-18(26(28,29)30)34-23(37)16-6-4-14(5-7-16)11-38-24-17(21(27)36-38)10-31-22(35-24)19-20(15-8-9-15)32-13-33-25(19)39-2;;;/h5-8,11,13-14,16H,4,9-10,12H2,1-3H3;4-7,10,12-13,15H,3,8-9,11H2,1-2H3;3*1H4.

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

3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;methane has a molecular weight of 1214.16 g/mol, XLogP of 13.63, 15 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;methane is sourced from PubChem (CID 157499618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157499618 — identifiers, structure, computed properties (public domain)

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