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

C28H22N6O3 — CID 58008605

IUPAC3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3O)c(=O)c12
InChIInChI=1S/C28H22N6O3/c1-16-6-4-7-17-12-19(34(28(37)23(16)17)21-10-2-3-11-22(21)36)14-33-27-24(26(29)30-15-31-27)25(32-33)18-8-5-9-20(35)13-18/h2-13,15,35-36H,14H2,1H3,(H2,29,30,31)
InChIKeyQNFOVYNDSJRVNO-UHFFFAOYSA-N
MW490.52 g/mol
LogP4.15
Rot. Bonds4

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

3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one (PubChem CID 58008605) has the molecular formula C28H22N6O3 and a molecular weight of 490.52 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one
PubChem CID58008605
Molecular FormulaC28H22N6O3
Molecular Weight490.52 g/mol
Exact Mass490.18
IUPAC Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3O)c(=O)c12
InChIInChI=1S/C28H22N6O3/c1-16-6-4-7-17-12-19(34(28(37)23(16)17)21-10-2-3-11-22(21)36)14-33-27-24(26(29)30-15-31-27)25(32-33)18-8-5-9-20(35)13-18/h2-13,15,35-36H,14H2,1H3,(H2,29,30,31)
InChIKeyQNFOVYNDSJRVNO-UHFFFAOYSA-N
XLogP4.15
TPSA132.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one (CID 58008605) is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one is Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3O)c(=O)c12.
What is the InChIKey of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one?
The InChIKey is QNFOVYNDSJRVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O3/c1-16-6-4-7-17-12-19(34(28(37)23(16)17)21-10-2-3-11-22(21)36)14-33-27-24(26(29)30-15-31-27)25(32-33)18-8-5-9-20(35)13-18/h2-13,15,35-36H,14H2,1H3,(H2,29,30,31).
What are the key properties of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one?
3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one has a molecular weight of 490.52 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 58008605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).