6-cyclopropyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carbonitrile;[6-cyclopropyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate;methane

C51H40F9N17O3S — CID 158470796

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

6-cyclopropyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carbonitrile;[6-cyclopropyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate;methane (PubChem CID 158470796) has the molecular formula C51H40F9N17O3S and a molecular weight of 1142.05 g/mol. Its IUPAC name is 6-cyclopropyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carbonitrile;[6-cyclopropyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate;methane.

Molecular Properties

• Compound Name: 6-cyclopropyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carbonitrile;[6-cyclopropyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate;methane
• PubChem CID: 158470796
• Molecular Formula: C51H40F9N17O3S
• Molecular Weight: 1142.05 g/mol
• Exact Mass: 1141.31
• IUPAC Name: 6-cyclopropyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carbonitrile;[6-cyclopropyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate;methane
• SMILES: C.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(C#N)ncnc4C4CC4)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(OS(=O)(=O)C(F)(F)F)ncnc4C4CC4)nc32)cc1
• InChI: InChI=1S/C25H18F6N8O3S.C25H18F3N9.CH4/c1-38-11-17(24(26,27)28)36-21(38)15-4-2-13(3-5-15)10-39-22-16(9-35-39)8-32-20(37-22)18-19(14-6-7-14)33-12-34-23(18)42-43(40,41)25(29,30)31;1-36-12-19(25(26,27)28)34-23(36)16-4-2-14(3-5-16)11-37-24-17(10-33-37)9-30-22(35-24)20-18(8-29)31-13-32-21(20)15-6-7-15;/h2-5,8-9,11-12,14H,6-7,10H2,1H3;2-5,9-10,12-13,15H,6-7,11H2,1H3;1H4
• InChIKey: HGIBGRPWISAEDM-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 241.56 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.05
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-cyclopropyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carbonitrile;[6-cyclopropyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate;methane (CID 158470796) is 6-cyclopropyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carbonitrile;[6-cyclopropyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate;methane.

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

The canonical SMILES for 6-cyclopropyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carbonitrile;[6-cyclopropyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate;methane is C.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(C#N)ncnc4C4CC4)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(OS(=O)(=O)C(F)(F)F)ncnc4C4CC4)nc32)cc1.

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

The InChIKey is HGIBGRPWISAEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N8O3S.C25H18F3N9.CH4/c1-38-11-17(24(26,27)28)36-21(38)15-4-2-13(3-5-15)10-39-22-16(9-35-39)8-32-20(37-22)18-19(14-6-7-14)33-12-34-23(18)42-43(40,41)25(29,30)31;1-36-12-19(25(26,27)28)34-23(36)16-4-2-14(3-5-16)11-37-24-17(10-33-37)9-30-22(35-24)20-18(8-29)31-13-32-21(20)15-6-7-15;/h2-5,8-9,11-12,14H,6-7,10H2,1H3;2-5,9-10,12-13,15H,6-7,11H2,1H3;1H4.

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

6-cyclopropyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carbonitrile;[6-cyclopropyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate;methane has a molecular weight of 1142.05 g/mol, XLogP of 9.99, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidine-4-carbonitrile;[6-cyclopropyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate;methane is sourced from PubChem (CID 158470796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).