3-[[3-(1-aminoethenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one

C25H22N6O — CID 163521782

IUPAC3-[[3-(1-aminoethenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESC=C(N)c1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2)c2ncnc(C)c12
InChIInChI=1S/C25H22N6O/c1-15-8-7-9-18-12-20(31(25(32)21(15)18)19-10-5-4-6-11-19)13-30-24-22(17(3)27-14-28-24)23(29-30)16(2)26/h4-12,14H,2,13,26H2,1,3H3
InChIKeyDLLLLFHPEZDBLK-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.72
Rot. Bonds4

About 3-[[3-(1-aminoethenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one

3-[[3-(1-aminoethenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one (PubChem CID 163521782) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[[3-(1-aminoethenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[3-(1-aminoethenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
PubChem CID163521782
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Name3-[[3-(1-aminoethenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESC=C(N)c1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2)c2ncnc(C)c12
InChIInChI=1S/C25H22N6O/c1-15-8-7-9-18-12-20(31(25(32)21(15)18)19-10-5-4-6-11-19)13-30-24-22(17(3)27-14-28-24)23(29-30)16(2)26/h4-12,14H,2,13,26H2,1,3H3
InChIKeyDLLLLFHPEZDBLK-UHFFFAOYSA-N
XLogP3.72
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(4-methylphenyl)isoquinolin-1-one
CID 67957697
3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
CID 137483655
3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one
CID 130306768
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-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008817
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-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008979
(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-(2,3-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-prop-1-en-2-yl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one
CID 126756245
3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;ethane;propane
CID 144620413

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-aminoethenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[[3-(1-aminoethenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one (CID 163521782) is 3-[[3-(1-aminoethenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[[3-(1-aminoethenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[[3-(1-aminoethenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one is C=C(N)c1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2)c2ncnc(C)c12.
What is the InChIKey of 3-[[3-(1-aminoethenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?
The InChIKey is DLLLLFHPEZDBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O/c1-15-8-7-9-18-12-20(31(25(32)21(15)18)19-10-5-4-6-11-19)13-30-24-22(17(3)27-14-28-24)23(29-30)16(2)26/h4-12,14H,2,13,26H2,1,3H3.
What are the key properties of 3-[[3-(1-aminoethenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?
3-[[3-(1-aminoethenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one has a molecular weight of 422.49 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-aminoethenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 163521782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).