Skip to content

3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid

C22H23ClN6O3 — CID 161354687

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid
SMILESCOc1cccc(C)c1C1N=CC(Cl)=CC1(C(=O)O)C(C)n1nc(C)c2c(N)ncnc21
InChIInChI=1S/C22H23ClN6O3/c1-11-6-5-7-15(32-4)16(11)18-22(21(30)31,8-14(23)9-25-18)13(3)29-20-17(12(2)28-29)19(24)26-10-27-20/h5-10,13,18H,1-4H3,(H,30,31)(H2,24,26,27)
InChIKeyVOJNXUMKPFJEJS-UHFFFAOYSA-N
MW454.92 g/mol
LogP3.61
Rot. Bonds5

About 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid

3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid (PubChem CID 161354687) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid
PubChem CID161354687
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid
SMILESCOc1cccc(C)c1C1N=CC(Cl)=CC1(C(=O)O)C(C)n1nc(C)c2c(N)ncnc21
InChIInChI=1S/C22H23ClN6O3/c1-11-6-5-7-15(32-4)16(11)18-22(21(30)31,8-14(23)9-25-18)13(3)29-20-17(12(2)28-29)19(24)26-10-27-20/h5-10,13,18H,1-4H3,(H,30,31)(H2,24,26,27)
InChIKeyVOJNXUMKPFJEJS-UHFFFAOYSA-N
XLogP3.61
TPSA128.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid 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-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid?
The IUPAC name of 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid (CID 161354687) is 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid is COc1cccc(C)c1C1N=CC(Cl)=CC1(C(=O)O)C(C)n1nc(C)c2c(N)ncnc21.
What is the InChIKey of 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid?
The InChIKey is VOJNXUMKPFJEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c1-11-6-5-7-15(32-4)16(11)18-22(21(30)31,8-14(23)9-25-18)13(3)29-20-17(12(2)28-29)19(24)26-10-27-20/h5-10,13,18H,1-4H3,(H,30,31)(H2,24,26,27).
What are the key properties of 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid?
3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 454.92 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 161354687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.