3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one

C23H21N7O — CID 137483655

IUPAC3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
SMILESCc1cccnc1-n1c(Cn2nc(C)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C23H21N7O/c1-13-6-4-8-16-10-17(11-29-22-19(15(3)28-29)20(24)26-12-27-22)30(23(31)18(13)16)21-14(2)7-5-9-25-21/h4-10,12H,11H2,1-3H3,(H2,24,26,27)
InChIKeyHZLTXXMIMYLVTP-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.08
Rot. Bonds3

About 3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one

3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one (PubChem CID 137483655) has the molecular formula C23H21N7O and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
PubChem CID137483655
Molecular FormulaC23H21N7O
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
SMILESCc1cccnc1-n1c(Cn2nc(C)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C23H21N7O/c1-13-6-4-8-16-10-17(11-29-22-19(15(3)28-29)20(24)26-12-27-22)30(23(31)18(13)16)21-14(2)7-5-9-25-21/h4-10,12H,11H2,1-3H3,(H2,24,26,27)
InChIKeyHZLTXXMIMYLVTP-UHFFFAOYSA-N
XLogP3.08
TPSA104.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(4-methylphenyl)isoquinolin-1-one
CID 67957697
3-[[4-amino-3-(2H-pyrrol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58158235
3-[[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008817
3-[[3-(1-aminoethenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
CID 163521782
3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
CID 126756216
3-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008979
3-[[4-amino-3-(2,3-dihydro-1H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 90050886
3-[(4-amino-3-but-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-hydroxyphenyl)-8-methylisoquinolin-1-one
CID 163698802
3-[[4-amino-3-(3-methylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one;hydrate
CID 161232880
(5E)-5-[[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58009017
3-[[4-amino-3-(2-oxo-1H-quinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 90391799
3-[[4-amino-3-(2-amino-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008923

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one?
The IUPAC name of 3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one (CID 137483655) is 3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one.
What is the SMILES notation for 3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one?
The canonical SMILES for 3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one is Cc1cccnc1-n1c(Cn2nc(C)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one?
The InChIKey is HZLTXXMIMYLVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O/c1-13-6-4-8-16-10-17(11-29-22-19(15(3)28-29)20(24)26-12-27-22)30(23(31)18(13)16)21-14(2)7-5-9-25-21/h4-10,12H,11H2,1-3H3,(H2,24,26,27).
What are the key properties of 3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one?
3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one has a molecular weight of 411.47 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one is sourced from PubChem (CID 137483655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).