3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide

C21H20N6O — CID 23400169

IUPAC3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3Cc2ccccc2)c1
InChIInChI=1S/C21H20N6O/c1-14-8-9-16(21(28)22-2)10-18(14)26-19-17-11-25-27(20(17)24-13-23-19)12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,22,28)(H,23,24,26)
InChIKeyDDIXHPXVGIONCD-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.29
Rot. Bonds5

About 3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide

3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide (PubChem CID 23400169) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide
PubChem CID23400169
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3Cc2ccccc2)c1
InChIInChI=1S/C21H20N6O/c1-14-8-9-16(21(28)22-2)10-18(14)26-19-17-11-25-27(20(17)24-13-23-19)12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,22,28)(H,23,24,26)
InChIKeyDDIXHPXVGIONCD-UHFFFAOYSA-N
XLogP3.29
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide 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-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide?
The IUPAC name of 3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide (CID 23400169) is 3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3Cc2ccccc2)c1.
What is the InChIKey of 3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide?
The InChIKey is DDIXHPXVGIONCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-14-8-9-16(21(28)22-2)10-18(14)26-19-17-11-25-27(20(17)24-13-23-19)12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,22,28)(H,23,24,26).
What are the key properties of 3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide?
3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide has a molecular weight of 372.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 23400169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).