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

C22H23IN6O — CID 58008680

IUPAC3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(C3CCCCC3)c(=O)c12
InChIInChI=1S/C22H23IN6O/c1-13-6-5-7-14-10-16(29(22(30)17(13)14)15-8-3-2-4-9-15)11-28-21-18(19(23)27-28)20(24)25-12-26-21/h5-7,10,12,15H,2-4,8-9,11H2,1H3,(H2,24,25,26)
InChIKeyLCFWFYBHCAWEBQ-UHFFFAOYSA-N
MW514.37 g/mol
LogP4.19
Rot. Bonds3

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

3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one (PubChem CID 58008680) has the molecular formula C22H23IN6O and a molecular weight of 514.37 g/mol. Its IUPAC name is 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one
PubChem CID58008680
Molecular FormulaC22H23IN6O
Molecular Weight514.37 g/mol
Exact Mass514.10
IUPAC Name3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(C3CCCCC3)c(=O)c12
InChIInChI=1S/C22H23IN6O/c1-13-6-5-7-14-10-16(29(22(30)17(13)14)15-8-3-2-4-9-15)11-28-21-18(19(23)27-28)20(24)25-12-26-21/h5-7,10,12,15H,2-4,8-9,11H2,1H3,(H2,24,25,26)
InChIKeyLCFWFYBHCAWEBQ-UHFFFAOYSA-N
XLogP4.19
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.37
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one?
The IUPAC name of 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one (CID 58008680) is 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one.
What is the SMILES notation for 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one is Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(C3CCCCC3)c(=O)c12.
What is the InChIKey of 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one?
The InChIKey is LCFWFYBHCAWEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN6O/c1-13-6-5-7-14-10-16(29(22(30)17(13)14)15-8-3-2-4-9-15)11-28-21-18(19(23)27-28)20(24)25-12-26-21/h5-7,10,12,15H,2-4,8-9,11H2,1H3,(H2,24,25,26).
What are the key properties of 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one?
3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-cyclohexyl-8-methylisoquinolin-1-one has a molecular weight of 514.37 g/mol, XLogP of 4.19, 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]-2-cyclohexyl-8-methylisoquinolin-1-one is sourced from PubChem (CID 58008680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).