3-[(4-amino-3-but-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one

C26H22N6O2 — CID 163698802

IUPAC3-[(4-amino-3-but-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one
SMILESCCC#Cc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2O)c2ncnc(N)c12
InChIInChI=1S/C26H22N6O2/c1-3-4-10-19-23-24(27)28-15-29-25(23)31(30-19)14-18-13-17-9-7-8-16(2)22(17)26(34)32(18)20-11-5-6-12-21(20)33/h5-9,11-13,15,33H,3,14H2,1-2H3,(H2,27,28,29)
InChIKeyJZEBZVQEGMULMN-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.54
Rot. Bonds3

About 3-[(4-amino-3-but-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one

3-[(4-amino-3-but-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one (PubChem CID 163698802) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[(4-amino-3-but-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(4-amino-3-but-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one
PubChem CID163698802
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC Name3-[(4-amino-3-but-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one
SMILESCCC#Cc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2O)c2ncnc(N)c12
InChIInChI=1S/C26H22N6O2/c1-3-4-10-19-23-24(27)28-15-29-25(23)31(30-19)14-18-13-17-9-7-8-16(2)22(17)26(34)32(18)20-11-5-6-12-21(20)33/h5-9,11-13,15,33H,3,14H2,1-2H3,(H2,27,28,29)
InChIKeyJZEBZVQEGMULMN-UHFFFAOYSA-N
XLogP3.54
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008979
3-[[4-amino-3-(3-methylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one;hydrate
CID 161232880
3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
CID 126756216
3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;ethane;propane
CID 144620413
3-[[4-amino-3-(2H-pyrrol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58158235
3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one
CID 130306768
(5E)-5-[[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58009017
3-[[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008817
3-[[4-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 90050886
3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
CID 137483655
3-[[4-amino-3-(2-amino-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008923
3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(4-methylphenyl)isoquinolin-1-one
CID 67957697

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-but-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one?
The IUPAC name of 3-[(4-amino-3-but-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one (CID 163698802) is 3-[(4-amino-3-but-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one.
What is the SMILES notation for 3-[(4-amino-3-but-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[(4-amino-3-but-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one is CCC#Cc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2O)c2ncnc(N)c12.
What is the InChIKey of 3-[(4-amino-3-but-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one?
The InChIKey is JZEBZVQEGMULMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-3-4-10-19-23-24(27)28-15-29-25(23)31(30-19)14-18-13-17-9-7-8-16(2)22(17)26(34)32(18)20-11-5-6-12-21(20)33/h5-9,11-13,15,33H,3,14H2,1-2H3,(H2,27,28,29).
What are the key properties of 3-[(4-amino-3-but-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one?
3-[(4-amino-3-but-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one has a molecular weight of 450.50 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-but-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 163698802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).