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

C27H21N7O2 — CID 58009066

IUPAC3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
SMILESCc1cccnc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2ccccc2c1=O
InChIInChI=1S/C27H21N7O2/c1-16-6-5-11-29-25(16)34-19(12-17-7-2-3-10-21(17)27(34)36)14-33-26-22(24(28)30-15-31-26)23(32-33)18-8-4-9-20(35)13-18/h2-13,15,35H,14H2,1H3,(H2,28,30,31)
InChIKeyIHKSKPOBJHOOTR-UHFFFAOYSA-N
MW475.51 g/mol
LogP3.84
Rot. Bonds4

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

3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one (PubChem CID 58009066) has the molecular formula C27H21N7O2 and a molecular weight of 475.51 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
PubChem CID58009066
Molecular FormulaC27H21N7O2
Molecular Weight475.51 g/mol
Exact Mass475.18
IUPAC Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
SMILESCc1cccnc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2ccccc2c1=O
InChIInChI=1S/C27H21N7O2/c1-16-6-5-11-29-25(16)34-19(12-17-7-2-3-10-21(17)27(34)36)14-33-26-22(24(28)30-15-31-26)23(32-33)18-8-4-9-20(35)13-18/h2-13,15,35H,14H2,1H3,(H2,28,30,31)
InChIKeyIHKSKPOBJHOOTR-UHFFFAOYSA-N
XLogP3.84
TPSA124.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Pik-294
CID 24905149
RV6153
CID 86268622
2-{[4-Amino-3-(3-Fluoro-5-Hydroxyphenyl)-1h-Pyrazolo[3,4-D]pyrimidin-1-Yl]methyl}-5-Methyl-3-(2-Methylphenyl)quinazolin-4(3h)-One
CID 25097993
6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
Pyrazolo pyrimidine, 5c
CID 44520810
Pyrazolo pyrimidine, 5d
CID 44520811
2-{[4-Amino-3-(3-Fluoro-4-Hydroxyphenyl)-1h-Pyrazolo[3,4-D]pyrimidin-1-Yl]methyl}-5-Methyl-3-(2-Methylphenyl)quinazolin-4(3h)-One
CID 135566371
3-((4-Amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-8-methyl-2-o-tolylisoquinolin-1(2H)-one
CID 58008590
2-[(1S)-1-[[5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73776652
example 1a [WO2020200918]
CID 155166738
(2-hydroxyphenyl)[3-methyl-1-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]methanone
CID 16259746
6-(4-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one (CID 58009066) is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one is Cc1cccnc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2ccccc2c1=O.
What is the InChIKey of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one?
The InChIKey is IHKSKPOBJHOOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7O2/c1-16-6-5-11-29-25(16)34-19(12-17-7-2-3-10-21(17)27(34)36)14-33-26-22(24(28)30-15-31-26)23(32-33)18-8-4-9-20(35)13-18/h2-13,15,35H,14H2,1H3,(H2,28,30,31).
What are the key properties of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one?
3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one has a molecular weight of 475.51 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 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-(3-methyl-2-pyridinyl)isoquinolin-1-one is sourced from PubChem (CID 58009066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).