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

C28H28N6O2 — CID 58009040

IUPAC3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C3CCCCC3)c(=O)c12
InChIInChI=1S/C28H28N6O2/c1-17-7-5-8-18-13-21(34(28(36)23(17)18)20-10-3-2-4-11-20)15-33-27-24(26(29)30-16-31-27)25(32-33)19-9-6-12-22(35)14-19/h5-9,12-14,16,20,35H,2-4,10-11,15H2,1H3,(H2,29,30,31)
InChIKeyKJURAXOPBFNIBP-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.96
Rot. Bonds4

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

3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one (PubChem CID 58009040) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one
PubChem CID58009040
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C3CCCCC3)c(=O)c12
InChIInChI=1S/C28H28N6O2/c1-17-7-5-8-18-13-21(34(28(36)23(17)18)20-10-3-2-4-11-20)15-33-27-24(26(29)30-16-31-27)25(32-33)19-9-6-12-22(35)14-19/h5-9,12-14,16,20,35H,2-4,10-11,15H2,1H3,(H2,29,30,31)
InChIKeyKJURAXOPBFNIBP-UHFFFAOYSA-N
XLogP4.96
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.96
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-cyclohexyl-8-methylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one (CID 58009040) is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-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-cyclohexyl-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one is Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C3CCCCC3)c(=O)c12.
What is the InChIKey of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one?
The InChIKey is KJURAXOPBFNIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-17-7-5-8-18-13-21(34(28(36)23(17)18)20-10-3-2-4-11-20)15-33-27-24(26(29)30-16-31-27)25(32-33)19-9-6-12-22(35)14-19/h5-9,12-14,16,20,35H,2-4,10-11,15H2,1H3,(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-cyclohexyl-8-methylisoquinolin-1-one?
3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one has a molecular weight of 480.57 g/mol, XLogP of 4.96, 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-cyclohexyl-8-methylisoquinolin-1-one is sourced from PubChem (CID 58009040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).