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

C32H26BrF4N7O2 — CID 118875575

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-[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 (PubChem CID 118875575) has the molecular formula C32H26BrF4N7O2 and a molecular weight of 696.50 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.

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
• PubChem CID: 118875575
• Molecular Formula: C32H26BrF4N7O2
• Molecular Weight: 696.50 g/mol
• Exact Mass: 695.13
• 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
• SMILES: CC(C)(C)Oc1cc(F)cc(-c2nn(Cc3nc4cccc(Br)c4c(=O)n3Cc3ccccc3C(F)(F)F)c3ncnc(N)c23)c1
• InChI: InChI=1S/C32H26BrF4N7O2/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/h4-13,16H,14-15H2,1-3H3,(H2,38,39,40)
• InChIKey: AXHICNPJZNKUPN-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 113.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.50
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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?

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 (CID 118875575) 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.

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?

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 is CC(C)(C)Oc1cc(F)cc(-c2nn(Cc3nc4cccc(Br)c4c(=O)n3Cc3ccccc3C(F)(F)F)c3ncnc(N)c23)c1.

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?

The InChIKey is AXHICNPJZNKUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrF4N7O2/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/h4-13,16H,14-15H2,1-3H3,(H2,38,39,40).

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-[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 has a molecular weight of 696.50 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 118875575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).