2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C70H64BBr2F8IN14O6 — CID 162006044

About 2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 162006044) has the molecular formula C70H64BBr2F8IN14O6 and a molecular weight of 1646.88 g/mol. Its IUPAC name is 2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 162006044
• Molecular Formula: C70H64BBr2F8IN14O6
• Molecular Weight: 1646.88 g/mol
• Exact Mass: 1644.25
• IUPAC Name: 2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC(C)(C)Oc1cc(F)cc(-c2nn(Cc3nc4cccc(Br)c4c(=O)n3Cc3ccccc3C(F)(F)F)c3ncnc(N)c23)c1.CC(C)(C)Oc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1.Nc1ncnc2c1c(I)nn2Cc1nc2cccc(Br)c2c(=O)n1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C32H26BrF4N7O2.C22H14BrF3IN7O.C16H24BFO3/c1-31(2,3)46-20-12-18(11-19(34)13-20)27-26-28(38)39-16-40-29(26)44(42-27)15-24-41-23-10-6-9-22(33)25(23)30(45)43(24)14-17-7-4-5-8-21(17)32(35,36)37;23-13-6-3-7-14-16(13)21(35)33(8-11-4-1-2-5-12(11)22(24,25)26)15(31-14)9-34-20-17(18(27)32-34)19(28)29-10-30-20;1-14(2,3)19-13-9-11(8-12(18)10-13)17-20-15(4,5)16(6,7)21-17/h4-13,16H,14-15H2,1-3H3,(H2,38,39,40);1-7,10H,8-9H2,(H2,28,29,30);8-10H,1-7H3
• InChIKey: YSVRWUIWBAYUGC-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 245.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.88
LogP ≤ 5	14.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 162006044) is 2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)Oc1cc(F)cc(-c2nn(Cc3nc4cccc(Br)c4c(=O)n3Cc3ccccc3C(F)(F)F)c3ncnc(N)c23)c1.CC(C)(C)Oc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1.Nc1ncnc2c1c(I)nn2Cc1nc2cccc(Br)c2c(=O)n1Cc1ccccc1C(F)(F)F.

What is the InChIKey of 2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is YSVRWUIWBAYUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrF4N7O2.C22H14BrF3IN7O.C16H24BFO3/c1-31(2,3)46-20-12-18(11-19(34)13-20)27-26-28(38)39-16-40-29(26)44(42-27)15-24-41-23-10-6-9-22(33)25(23)30(45)43(24)14-17-7-4-5-8-21(17)32(35,36)37;23-13-6-3-7-14-16(13)21(35)33(8-11-4-1-2-5-12(11)22(24,25)26)15(31-14)9-34-20-17(18(27)32-34)19(28)29-10-30-20;1-14(2,3)19-13-9-11(8-12(18)10-13)17-20-15(4,5)16(6,7)21-17/h4-13,16H,14-15H2,1-3H3,(H2,38,39,40);1-7,10H,8-9H2,(H2,28,29,30);8-10H,1-7H3.

What are the key properties of 2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1646.88 g/mol, XLogP of 14.88, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 162006044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).