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

C28H22N6O2 — CID 58008688

IUPAC3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C28H22N6O2/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/h2-14,16,35H,15H2,1H3,(H2,29,30,31)
InChIKeyBXHVIPLDESKLAG-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.44
Rot. Bonds4

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

3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one (PubChem CID 58008688) has the molecular formula C28H22N6O2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
PubChem CID58008688
Molecular FormulaC28H22N6O2
Molecular Weight474.52 g/mol
Exact Mass474.18
IUPAC Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C28H22N6O2/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/h2-14,16,35H,15H2,1H3,(H2,29,30,31)
InChIKeyBXHVIPLDESKLAG-UHFFFAOYSA-N
XLogP4.44
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.44
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]-8-methyl-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one (CID 58008688) is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-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]-8-methyl-2-phenylisoquinolin-1-one?
The InChIKey is BXHVIPLDESKLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O2/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/h2-14,16,35H,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]-8-methyl-2-phenylisoquinolin-1-one?
3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one has a molecular weight of 474.52 g/mol, XLogP of 4.44, 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]-8-methyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 58008688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).