2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one

C27H20BrN7O2 — CID 90384111

IUPAC2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one
SMILESCc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3Br)c(=O)c12
InChIInChI=1S/C27H20BrN7O2/c1-15-6-4-10-19-22(15)27(37)35(20-11-3-2-9-18(20)28)21(32-19)13-34-26-23(25(29)30-14-31-26)24(33-34)16-7-5-8-17(36)12-16/h2-12,14,36H,13H2,1H3,(H2,29,30,31)
InChIKeySCOOXKCXGUUCHW-UHFFFAOYSA-N
MW554.41 g/mol
LogP4.60
Rot. Bonds4

About 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one

2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one (PubChem CID 90384111) has the molecular formula C27H20BrN7O2 and a molecular weight of 554.41 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one
PubChem CID90384111
Molecular FormulaC27H20BrN7O2
Molecular Weight554.41 g/mol
Exact Mass553.09
IUPAC Name2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one
SMILESCc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3Br)c(=O)c12
InChIInChI=1S/C27H20BrN7O2/c1-15-6-4-10-19-22(15)27(37)35(20-11-3-2-9-18(20)28)21(32-19)13-34-26-23(25(29)30-14-31-26)24(33-34)16-7-5-8-17(36)12-16/h2-12,14,36H,13H2,1H3,(H2,29,30,31)
InChIKeySCOOXKCXGUUCHW-UHFFFAOYSA-N
XLogP4.60
TPSA124.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.41
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Pik-294
CID 24905149
RV-1729
CID 52913198
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
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-(6-hydroxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-fluoro-3-(2-methylphenyl)quinazolin-4-one
CID 145983897
2-[[4-Amino-3-(6-hydroxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2,6-dimethylphenyl)-5-fluoroquinazolin-4-one
CID 145986185
3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
CID 44158451
2-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(3-methoxyprop-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 52913764
US9227977, Example 50
CID 52914097

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one?
The IUPAC name of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one (CID 90384111) is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one.
What is the SMILES notation for 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one?
The canonical SMILES for 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one is Cc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3Br)c(=O)c12.
What is the InChIKey of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one?
The InChIKey is SCOOXKCXGUUCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN7O2/c1-15-6-4-10-19-22(15)27(37)35(20-11-3-2-9-18(20)28)21(32-19)13-34-26-23(25(29)30-14-31-26)24(33-34)16-7-5-8-17(36)12-16/h2-12,14,36H,13H2,1H3,(H2,29,30,31).
What are the key properties of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one?
2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one has a molecular weight of 554.41 g/mol, XLogP of 4.60, 4 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-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one is sourced from PubChem (CID 90384111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).