1-(4-fluorophenyl)-N-[(4-methylsulfinylphenyl)methyl]-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-amine

C29H22FN5OS — CID 16733958

IUPAC1-(4-fluorophenyl)-N-[(4-methylsulfinylphenyl)methyl]-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-amine
SMILESCS(=O)c1ccc(CNc2nn(-c3ccc(F)cc3)c3c2cc(-c2cccnc2)c2cnccc23)cc1
InChIInChI=1S/C29H22FN5OS/c1-37(36)23-10-4-19(5-11-23)16-33-29-26-15-25(20-3-2-13-31-17-20)27-18-32-14-12-24(27)28(26)35(34-29)22-8-6-21(30)7-9-22/h2-15,17-18H,16H2,1H3,(H,33,34)
InChIKeyJLIDIZYCPHSVTM-UHFFFAOYSA-N
MW507.59 g/mol
LogP6.12
Rot. Bonds6

About 1-(4-fluorophenyl)-N-[(4-methylsulfinylphenyl)methyl]-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-amine

1-(4-fluorophenyl)-N-[(4-methylsulfinylphenyl)methyl]-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-amine (PubChem CID 16733958) has the molecular formula C29H22FN5OS and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(4-methylsulfinylphenyl)methyl]-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(4-methylsulfinylphenyl)methyl]-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-amine
PubChem CID16733958
Molecular FormulaC29H22FN5OS
Molecular Weight507.59 g/mol
Exact Mass507.15
IUPAC Name1-(4-fluorophenyl)-N-[(4-methylsulfinylphenyl)methyl]-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-amine
SMILESCS(=O)c1ccc(CNc2nn(-c3ccc(F)cc3)c3c2cc(-c2cccnc2)c2cnccc23)cc1
InChIInChI=1S/C29H22FN5OS/c1-37(36)23-10-4-19(5-11-23)16-33-29-26-15-25(20-3-2-13-31-17-20)27-18-32-14-12-24(27)28(26)35(34-29)22-8-6-21(30)7-9-22/h2-15,17-18H,16H2,1H3,(H,33,34)
InChIKeyJLIDIZYCPHSVTM-UHFFFAOYSA-N
XLogP6.12
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-fluorophenyl)-N-[(4-methylsulfinylphenyl)methyl]-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-amine 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 1-(4-fluorophenyl)-N-[(4-methylsulfinylphenyl)methyl]-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-amine?
The IUPAC name of 1-(4-fluorophenyl)-N-[(4-methylsulfinylphenyl)methyl]-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-amine (CID 16733958) is 1-(4-fluorophenyl)-N-[(4-methylsulfinylphenyl)methyl]-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(4-methylsulfinylphenyl)methyl]-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-amine?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(4-methylsulfinylphenyl)methyl]-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-amine is CS(=O)c1ccc(CNc2nn(-c3ccc(F)cc3)c3c2cc(-c2cccnc2)c2cnccc23)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(4-methylsulfinylphenyl)methyl]-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-amine?
The InChIKey is JLIDIZYCPHSVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN5OS/c1-37(36)23-10-4-19(5-11-23)16-33-29-26-15-25(20-3-2-13-31-17-20)27-18-32-14-12-24(27)28(26)35(34-29)22-8-6-21(30)7-9-22/h2-15,17-18H,16H2,1H3,(H,33,34).
What are the key properties of 1-(4-fluorophenyl)-N-[(4-methylsulfinylphenyl)methyl]-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-amine?
1-(4-fluorophenyl)-N-[(4-methylsulfinylphenyl)methyl]-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-amine has a molecular weight of 507.59 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(4-methylsulfinylphenyl)methyl]-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-amine is sourced from PubChem (CID 16733958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).