6-cyclopropyl-N,N-dimethyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine;[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

C52H46F9N17O3S — CID 159165784

About 6-cyclopropyl-N,N-dimethyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine;[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-N,N-dimethyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine;[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 159165784) has the molecular formula C52H46F9N17O3S and a molecular weight of 1160.10 g/mol. Its IUPAC name is 6-cyclopropyl-N,N-dimethyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine;[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-N,N-dimethyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine;[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: 159165784
• Molecular Formula: C52H46F9N17O3S
• Molecular Weight: 1160.10 g/mol
• Exact Mass: 1159.35
• IUPAC Name: 6-cyclopropyl-N,N-dimethyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine;[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.CN(C)c1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(OS(=O)(=O)C(F)(F)F)ncnc4C4CC4)nc32)cc1
• InChI: InChI=1S/C26H24F3N9.C25H18F6N8O3S.CH4/c1-36(2)25-20(21(16-8-9-16)31-14-32-25)22-30-10-18-11-33-38(24(18)35-22)12-15-4-6-17(7-5-15)23-34-19(13-37(23)3)26(27,28)29;1-38-11-17(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;/h4-7,10-11,13-14,16H,8-9,12H2,1-3H3;2-5,8-9,11-12,14H,6-7,10H2,1H3;1H4
• InChIKey: KLBBCISZLNTCGZ-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 221.01 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1160.10
LogP ≤ 5	10.19
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-N,N-dimethyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine;[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-N,N-dimethyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine;[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 159165784) is 6-cyclopropyl-N,N-dimethyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine;[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-N,N-dimethyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine;[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-N,N-dimethyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine;[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.CN(C)c1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.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-N,N-dimethyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine;[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 KLBBCISZLNTCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N9.C25H18F6N8O3S.CH4/c1-36(2)25-20(21(16-8-9-16)31-14-32-25)22-30-10-18-11-33-38(24(18)35-22)12-15-4-6-17(7-5-15)23-34-19(13-37(23)3)26(27,28)29;1-38-11-17(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;/h4-7,10-11,13-14,16H,8-9,12H2,1-3H3;2-5,8-9,11-12,14H,6-7,10H2,1H3;1H4.

What are the key properties of 6-cyclopropyl-N,N-dimethyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine;[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-N,N-dimethyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine;[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 1160.10 g/mol, XLogP of 10.19, 13 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-N,N-dimethyl-5-[1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine;[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 159165784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).