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

C25H22N6O — CID 58008609

IUPAC3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESC=Cc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12
InChIInChI=1S/C25H22N6O/c1-4-19-22-23(26)27-14-28-24(22)30(29-19)13-18-12-17-10-7-9-16(3)21(17)25(32)31(18)20-11-6-5-8-15(20)2/h4-12,14H,1,13H2,2-3H3,(H2,26,27,28)
InChIKeyKADYYOHTHLPXFC-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.02
Rot. Bonds4

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

3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 58008609) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
PubChem CID58008609
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Name3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESC=Cc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12
InChIInChI=1S/C25H22N6O/c1-4-19-22-23(26)27-14-28-24(22)30(29-19)13-18-12-17-10-7-9-16(3)21(17)25(32)31(18)20-11-6-5-8-15(20)2/h4-12,14H,1,13H2,2-3H3,(H2,26,27,28)
InChIKeyKADYYOHTHLPXFC-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 58008609) is 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is C=Cc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12.
What is the InChIKey of 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is KADYYOHTHLPXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O/c1-4-19-22-23(26)27-14-28-24(22)30(29-19)13-18-12-17-10-7-9-16(3)21(17)25(32)31(18)20-11-6-5-8-15(20)2/h4-12,14H,1,13H2,2-3H3,(H2,26,27,28).
What are the key properties of 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 422.49 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 58008609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).