2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5,6-dimethyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one

C27H22FN7O2S — CID 58158289

IUPAC2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5,6-dimethyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C27H22FN7O2S/c1-13-6-4-5-7-19(13)35-20(32-26-21(27(35)37)14(2)15(3)38-26)11-34-25-22(24(29)30-12-31-25)23(33-34)16-8-17(28)10-18(36)9-16/h4-10,12,36H,11H2,1-3H3,(H2,29,30,31)
InChIKeyCEMBMRKBHYJHKU-UHFFFAOYSA-N
MW527.59 g/mol
LogP4.65
Rot. Bonds4

About 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5,6-dimethyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one

2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5,6-dimethyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 58158289) has the molecular formula C27H22FN7O2S and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5,6-dimethyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5,6-dimethyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID58158289
Molecular FormulaC27H22FN7O2S
Molecular Weight527.59 g/mol
Exact Mass527.15
IUPAC Name2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5,6-dimethyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C27H22FN7O2S/c1-13-6-4-5-7-19(13)35-20(32-26-21(27(35)37)14(2)15(3)38-26)11-34-25-22(24(29)30-12-31-25)23(33-34)16-8-17(28)10-18(36)9-16/h4-10,12,36H,11H2,1-3H3,(H2,29,30,31)
InChIKeyCEMBMRKBHYJHKU-UHFFFAOYSA-N
XLogP4.65
TPSA124.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5,6-dimethyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

Pik-294
CID 24905149
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-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
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
3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one
CID 58008551
3-[[4-Amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one
CID 58008562
3-[[4-Amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
CID 58008563
3-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one
CID 58008566

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]-5,6-dimethyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5,6-dimethyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 58158289) is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5,6-dimethyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5,6-dimethyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5,6-dimethyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one is Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5,6-dimethyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CEMBMRKBHYJHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O2S/c1-13-6-4-5-7-19(13)35-20(32-26-21(27(35)37)14(2)15(3)38-26)11-34-25-22(24(29)30-12-31-25)23(33-34)16-8-17(28)10-18(36)9-16/h4-10,12,36H,11H2,1-3H3,(H2,29,30,31).
What are the key properties of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5,6-dimethyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5,6-dimethyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 527.59 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 10 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]-5,6-dimethyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 58158289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).