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

C25H22N6O2 — CID 58008896

IUPAC3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C3CC3)c(=O)c12
InChIInChI=1S/C25H22N6O2/c1-14-4-2-5-15-10-18(31(17-8-9-17)25(33)20(14)15)12-30-24-21(23(26)27-13-28-24)22(29-30)16-6-3-7-19(32)11-16/h2-7,10-11,13,17,32H,8-9,12H2,1H3,(H2,26,27,28)
InChIKeyFUFLATDMLLEZJE-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.79
Rot. Bonds4

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

3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one (PubChem CID 58008896) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one
PubChem CID58008896
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C3CC3)c(=O)c12
InChIInChI=1S/C25H22N6O2/c1-14-4-2-5-15-10-18(31(17-8-9-17)25(33)20(14)15)12-30-24-21(23(26)27-13-28-24)22(29-30)16-6-3-7-19(32)11-16/h2-7,10-11,13,17,32H,8-9,12H2,1H3,(H2,26,27,28)
InChIKeyFUFLATDMLLEZJE-UHFFFAOYSA-N
XLogP3.79
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.79
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-cyclopropyl-8-methylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one (CID 58008896) is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-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-cyclopropyl-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one is Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C3CC3)c(=O)c12.
What is the InChIKey of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one?
The InChIKey is FUFLATDMLLEZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c1-14-4-2-5-15-10-18(31(17-8-9-17)25(33)20(14)15)12-30-24-21(23(26)27-13-28-24)22(29-30)16-6-3-7-19(32)11-16/h2-7,10-11,13,17,32H,8-9,12H2,1H3,(H2,26,27,28).
What are the key properties of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one?
3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one has a molecular weight of 438.49 g/mol, XLogP of 3.79, 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-cyclopropyl-8-methylisoquinolin-1-one is sourced from PubChem (CID 58008896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).