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

C23H19IN6O — CID 58008652

IUPAC3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C23H19IN6O/c1-13-6-3-4-9-17(13)30-16(10-15-8-5-7-14(2)18(15)23(30)31)11-29-22-19(20(24)28-29)21(25)26-12-27-22/h3-10,12H,11H2,1-2H3,(H2,25,26,27)
InChIKeyVKFNBQZRLKDCED-UHFFFAOYSA-N
MW522.35 g/mol
LogP3.98
Rot. Bonds3

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

3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 58008652) has the molecular formula C23H19IN6O and a molecular weight of 522.35 g/mol. Its IUPAC name is 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
PubChem CID58008652
Molecular FormulaC23H19IN6O
Molecular Weight522.35 g/mol
Exact Mass522.07
IUPAC Name3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C23H19IN6O/c1-13-6-3-4-9-17(13)30-16(10-15-8-5-7-14(2)18(15)23(30)31)11-29-22-19(20(24)28-29)21(25)26-12-27-22/h3-10,12H,11H2,1-2H3,(H2,25,26,27)
InChIKeyVKFNBQZRLKDCED-UHFFFAOYSA-N
XLogP3.98
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 58008652) is 3-[(4-amino-3-iodopyrazolo[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-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is VKFNBQZRLKDCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19IN6O/c1-13-6-3-4-9-17(13)30-16(10-15-8-5-7-14(2)18(15)23(30)31)11-29-22-19(20(24)28-29)21(25)26-12-27-22/h3-10,12H,11H2,1-2H3,(H2,25,26,27).
What are the key properties of 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 522.35 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 58008652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).