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

C26H24N6O2 — CID 58008907

IUPAC3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C3CCC3)c(=O)c12
InChIInChI=1S/C26H24N6O2/c1-15-5-2-6-16-11-19(32(18-8-4-9-18)26(34)21(15)16)13-31-25-22(24(27)28-14-29-25)23(30-31)17-7-3-10-20(33)12-17/h2-3,5-7,10-12,14,18,33H,4,8-9,13H2,1H3,(H2,27,28,29)
InChIKeySWXLTVRELZZXQX-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.18
Rot. Bonds4

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

3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one (PubChem CID 58008907) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one
PubChem CID58008907
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C3CCC3)c(=O)c12
InChIInChI=1S/C26H24N6O2/c1-15-5-2-6-16-11-19(32(18-8-4-9-18)26(34)21(15)16)13-31-25-22(24(27)28-14-29-25)23(30-31)17-7-3-10-20(33)12-17/h2-3,5-7,10-12,14,18,33H,4,8-9,13H2,1H3,(H2,27,28,29)
InChIKeySWXLTVRELZZXQX-UHFFFAOYSA-N
XLogP4.18
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-cyclobutyl-8-methylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one (CID 58008907) is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-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-cyclobutyl-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one is Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C3CCC3)c(=O)c12.
What is the InChIKey of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one?
The InChIKey is SWXLTVRELZZXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-15-5-2-6-16-11-19(32(18-8-4-9-18)26(34)21(15)16)13-31-25-22(24(27)28-14-29-25)23(30-31)17-7-3-10-20(33)12-17/h2-3,5-7,10-12,14,18,33H,4,8-9,13H2,1H3,(H2,27,28,29).
What are the key properties of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one?
3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one has a molecular weight of 452.52 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-cyclobutyl-8-methylisoquinolin-1-one is sourced from PubChem (CID 58008907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).