cyclopropylboronic acid;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-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

C55H53BF6N16O4 — CID 157415424

About cyclopropylboronic acid;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-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

cyclopropylboronic acid;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-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 157415424) has the molecular formula C55H53BF6N16O4 and a molecular weight of 1126.94 g/mol. Its IUPAC name is cyclopropylboronic acid;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-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: cyclopropylboronic acid;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-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: 157415424
• Molecular Formula: C55H53BF6N16O4
• Molecular Weight: 1126.94 g/mol
• Exact Mass: 1126.44
• IUPAC Name: cyclopropylboronic acid;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-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.COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C4CC4)cc3)c2n1.COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4ncc(C(F)(F)F)[nH]4)cc3)c2n1.OB(O)C1CC1
• InChI: InChI=1S/C27H23F3N8O.C24H19F3N8O.C3H7BO2.CH4/c1-39-26-21(22(16-6-7-16)32-14-33-26)23-31-10-18-11-34-38(25(18)36-23)12-15-2-4-17(5-3-15)24-35-20(27(28,29)30)13-37(24)19-8-9-19;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;5-4(6)3-1-2-3;/h2-5,10-11,13-14,16,19H,6-9,12H2,1H3;2-5,8-10,12,14H,6-7,11H2,1H3,(H,29,33);3,5-6H,1-2H2;1H4
• InChIKey: BOUDHJBACCYBKB-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 244.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.94
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropylboronic acid;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-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 cyclopropylboronic acid;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-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 157415424) is cyclopropylboronic acid;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-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 cyclopropylboronic acid;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-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 cyclopropylboronic acid;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-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.COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C4CC4)cc3)c2n1.COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4ncc(C(F)(F)F)[nH]4)cc3)c2n1.OB(O)C1CC1.

What is the InChIKey of cyclopropylboronic acid;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-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 BOUDHJBACCYBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O.C24H19F3N8O.C3H7BO2.CH4/c1-39-26-21(22(16-6-7-16)32-14-33-26)23-31-10-18-11-34-38(25(18)36-23)12-15-2-4-17(5-3-15)24-35-20(27(28,29)30)13-37(24)19-8-9-19;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;5-4(6)3-1-2-3;/h2-5,10-11,13-14,16,19H,6-9,12H2,1H3;2-5,8-10,12,14H,6-7,11H2,1H3,(H,29,33);3,5-6H,1-2H2;1H4.

What are the key properties of cyclopropylboronic acid;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-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?

cyclopropylboronic acid;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-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 1126.94 g/mol, XLogP of 10.32, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylboronic acid;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-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 157415424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).