[3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutyl]methyl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;hydrochloride

C48H59B2ClF6N12O10 — CID 163532113

About [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutyl]methyl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;hydrochloride

[3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutyl]methyl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;hydrochloride (PubChem CID 163532113) has the molecular formula C48H59B2ClF6N12O10 and a molecular weight of 1135.14 g/mol. Its IUPAC name is [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutyl]methyl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutyl]methyl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;hydrochloride
• PubChem CID: 163532113
• Molecular Formula: C48H59B2ClF6N12O10
• Molecular Weight: 1135.14 g/mol
• Exact Mass: 1134.43
• IUPAC Name: [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutyl]methyl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2CC1CC(B2OC(C)(C)C(C)(C)O2)C1.Cl.Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2CC1CC(B(O)O)C1
• InChI: InChI=1S/C32H42BF3N6O7.C16H16BF3N6O3.ClH/c1-28(2,3)46-26(43)42(27(44)47-29(4,5)6)24-22-23(38-17-39-24)41(40-25(22)45-21-15-19(11-12-37-21)32(34,35)36)16-18-13-20(14-18)33-48-30(7,8)31(9,10)49-33;18-16(19,20)9-1-2-22-11(5-9)29-15-12-13(21)23-7-24-14(12)26(25-15)6-8-3-10(4-8)17(27)28;/h11-12,15,17-18,20H,13-14,16H2,1-10H3;1-2,5,7-8,10,27-28H,3-4,6H2,(H2,21,23,24);1H
• InChIKey: DPJPDDIJGWRJNH-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 272.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.14
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutyl]methyl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;hydrochloride?

The IUPAC name of [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutyl]methyl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;hydrochloride (CID 163532113) is [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutyl]methyl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;hydrochloride.

What is the SMILES notation for [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutyl]methyl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;hydrochloride?

The canonical SMILES for [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutyl]methyl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;hydrochloride is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2CC1CC(B2OC(C)(C)C(C)(C)O2)C1.Cl.Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2CC1CC(B(O)O)C1.

What is the InChIKey of [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutyl]methyl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;hydrochloride?

The InChIKey is DPJPDDIJGWRJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42BF3N6O7.C16H16BF3N6O3.ClH/c1-28(2,3)46-26(43)42(27(44)47-29(4,5)6)24-22-23(38-17-39-24)41(40-25(22)45-21-15-19(11-12-37-21)32(34,35)36)16-18-13-20(14-18)33-48-30(7,8)31(9,10)49-33;18-16(19,20)9-1-2-22-11(5-9)29-15-12-13(21)23-7-24-14(12)26(25-15)6-8-3-10(4-8)17(27)28;/h11-12,15,17-18,20H,13-14,16H2,1-10H3;1-2,5,7-8,10,27-28H,3-4,6H2,(H2,21,23,24);1H.

What are the key properties of [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutyl]methyl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;hydrochloride?

[3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutyl]methyl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;hydrochloride has a molecular weight of 1135.14 g/mol, XLogP of 9.87, 11 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutyl]methyl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;hydrochloride is sourced from PubChem (CID 163532113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).