2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one

C28H18BrF4N7O2 — CID 90408537

IUPAC2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc2cccc(Br)c2c(=O)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C28H18BrF4N7O2/c29-19-6-3-7-20-22(19)27(42)39(11-14-4-1-2-5-18(14)28(31,32)33)21(37-20)12-40-26-23(25(34)35-13-36-26)24(38-40)15-8-16(30)10-17(41)9-15/h1-10,13,41H,11-12H2,(H2,34,35,36)
InChIKeyHUISEADSWXPGNS-UHFFFAOYSA-N
MW640.40 g/mol
LogP5.51
Rot. Bonds5

About 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)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-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (PubChem CID 90408537) has the molecular formula C28H18BrF4N7O2 and a molecular weight of 640.40 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
PubChem CID90408537
Molecular FormulaC28H18BrF4N7O2
Molecular Weight640.40 g/mol
Exact Mass639.06
IUPAC Name2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc2cccc(Br)c2c(=O)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C28H18BrF4N7O2/c29-19-6-3-7-20-22(19)27(42)39(11-14-4-1-2-5-18(14)28(31,32)33)21(37-20)12-40-26-23(25(34)35-13-36-26)24(38-40)15-8-16(30)10-17(41)9-15/h1-10,13,41H,11-12H2,(H2,34,35,36)
InChIKeyHUISEADSWXPGNS-UHFFFAOYSA-N
XLogP5.51
TPSA124.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.40
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)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-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (CID 90408537) is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc2cccc(Br)c2c(=O)n1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?
The InChIKey is HUISEADSWXPGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BrF4N7O2/c29-19-6-3-7-20-22(19)27(42)39(11-14-4-1-2-5-18(14)28(31,32)33)21(37-20)12-40-26-23(25(34)35-13-36-26)24(38-40)15-8-16(30)10-17(41)9-15/h1-10,13,41H,11-12H2,(H2,34,35,36).
What are the key properties of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)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-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one has a molecular weight of 640.40 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 90408537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).