2-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)quinazolin-4-one

C27H18F3N7O2 — CID 136933493

IUPAC2-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)quinazolin-4-one
SMILESCC(c1nc2cccc(F)c2c(=O)n1-c1cccc(F)c1)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H18F3N7O2/c1-13(37-26-22(24(31)32-12-33-26)23(35-37)14-8-9-20(38)18(30)10-14)25-34-19-7-3-6-17(29)21(19)27(39)36(25)16-5-2-4-15(28)11-16/h2-13,38H,1H3,(H2,31,32,33)
InChIKeyWSSCGLGHWWAZFZ-UHFFFAOYSA-N
MW529.48 g/mol
LogP4.51
Rot. Bonds4

About 2-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)quinazolin-4-one

2-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)quinazolin-4-one (PubChem CID 136933493) has the molecular formula C27H18F3N7O2 and a molecular weight of 529.48 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)quinazolin-4-one
PubChem CID136933493
Molecular FormulaC27H18F3N7O2
Molecular Weight529.48 g/mol
Exact Mass529.15
IUPAC Name2-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)quinazolin-4-one
SMILESCC(c1nc2cccc(F)c2c(=O)n1-c1cccc(F)c1)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H18F3N7O2/c1-13(37-26-22(24(31)32-12-33-26)23(35-37)14-8-9-20(38)18(30)10-14)25-34-19-7-3-6-17(29)21(19)27(39)36(25)16-5-2-4-15(28)11-16/h2-13,38H,1H3,(H2,31,32,33)
InChIKeyWSSCGLGHWWAZFZ-UHFFFAOYSA-N
XLogP4.51
TPSA124.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Pik-294
CID 24905149
RV6153
CID 86268622
2-{[4-Amino-3-(3-Fluoro-5-Hydroxyphenyl)-1h-Pyrazolo[3,4-D]pyrimidin-1-Yl]methyl}-5-Methyl-3-(2-Methylphenyl)quinazolin-4(3h)-One
CID 25097993
2-{[4-Amino-3-(3-Fluoro-4-Hydroxyphenyl)-1h-Pyrazolo[3,4-D]pyrimidin-1-Yl]methyl}-5-Methyl-3-(2-Methylphenyl)quinazolin-4(3h)-One
CID 135566371
3-((4-Amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-8-methyl-2-o-tolylisoquinolin-1(2H)-one
CID 58008590
N-[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 15958192
2-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
CID 52913308
2-((4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-5-methyl-3-o-tolylthieno[2,3-d]pyrimidin-4(3H)-one
CID 58158259
1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 137302575
2-[1-[4-Amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclohexyl-5-fluoroquinazolin-4-one
CID 146635364
IHMT-PI3Kdelta-372
CID 146635374
2-[1-[4-Amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
CID 146635376

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)quinazolin-4-one?
The IUPAC name of 2-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)quinazolin-4-one (CID 136933493) is 2-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)quinazolin-4-one is CC(c1nc2cccc(F)c2c(=O)n1-c1cccc(F)c1)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of 2-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)quinazolin-4-one?
The InChIKey is WSSCGLGHWWAZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N7O2/c1-13(37-26-22(24(31)32-12-33-26)23(35-37)14-8-9-20(38)18(30)10-14)25-34-19-7-3-6-17(29)21(19)27(39)36(25)16-5-2-4-15(28)11-16/h2-13,38H,1H3,(H2,31,32,33).
What are the key properties of 2-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)quinazolin-4-one?
2-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)quinazolin-4-one has a molecular weight of 529.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)quinazolin-4-one is sourced from PubChem (CID 136933493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).