3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one

C28H20FN6O2+ — CID 123753629

IUPAC3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c2N=C=[N+]=C3N)cc2cccc(F)c2c1=O
InChIInChI=1S/C28H19FN6O2/c1-16-6-2-3-11-22(16)35-19(12-17-7-5-10-21(29)23(17)28(35)37)14-34-27-24(26(30)31-15-32-27)25(33-34)18-8-4-9-20(36)13-18/h2-13,30,36H,14H2,1H3/p+1
InChIKeyYQNLYUXOHFMQAP-UHFFFAOYSA-O
MW491.51 g/mol
LogP3.65
Rot. Bonds4

About 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one

3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 123753629) has the molecular formula C28H20FN6O2+ and a molecular weight of 491.51 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one
PubChem CID123753629
Molecular FormulaC28H20FN6O2+
Molecular Weight491.51 g/mol
Exact Mass491.16
IUPAC Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c2N=C=[N+]=C3N)cc2cccc(F)c2c1=O
InChIInChI=1S/C28H19FN6O2/c1-16-6-2-3-11-22(16)35-19(12-17-7-5-10-21(29)23(17)28(35)37)14-34-27-24(26(30)31-15-32-27)25(33-34)18-8-4-9-20(36)13-18/h2-13,30,36H,14H2,1H3/p+1
InChIKeyYQNLYUXOHFMQAP-UHFFFAOYSA-O
XLogP3.65
TPSA112.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one (CID 123753629) is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c2N=C=[N+]=C3N)cc2cccc(F)c2c1=O.
What is the InChIKey of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is YQNLYUXOHFMQAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H19FN6O2/c1-16-6-2-3-11-22(16)35-19(12-17-7-5-10-21(29)23(17)28(35)37)14-34-27-24(26(30)31-15-32-27)25(33-34)18-8-4-9-20(36)13-18/h2-13,30,36H,14H2,1H3/p+1.
What are the key properties of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one?
3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 491.51 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 123753629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).