4-N-benzyl-6-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C21H22N6 — CID 8547026

IUPAC4-N-benzyl-6-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2nc(NCc3ccccc3)c3cnn(C)c3n2)c(C)c1
InChIInChI=1S/C21H22N6/c1-14-9-10-18(15(2)11-14)24-21-25-19(17-13-23-27(3)20(17)26-21)22-12-16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3,(H2,22,24,25,26)
InChIKeyDXHXIQYZFVJGPT-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.34
Rot. Bonds5

About 4-N-benzyl-6-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-benzyl-6-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 8547026) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-N-benzyl-6-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID8547026
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name4-N-benzyl-6-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2nc(NCc3ccccc3)c3cnn(C)c3n2)c(C)c1
InChIInChI=1S/C21H22N6/c1-14-9-10-18(15(2)11-14)24-21-25-19(17-13-23-27(3)20(17)26-21)22-12-16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3,(H2,22,24,25,26)
InChIKeyDXHXIQYZFVJGPT-UHFFFAOYSA-N
XLogP4.34
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 7216335
4-N-benzyl-6-N-(3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 8547337
4-N-(2,4-dimethylphenyl)-6-N-(4-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 27486830
6-N-(3-chlorophenyl)-4-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 7162513
6-N-(4-chlorophenyl)-4-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
CID 163335716
2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
CID 50795443
2-[[6-(4-chloro-2-methylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
CID 8547730
3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
CID 46345420
6-(4-benzylpiperidin-1-yl)-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 20917053
1-methyl-4-N-(2-methylphenyl)-6-N-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
CID 163331024
5-N-benzyl-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947589
3-N-benzyl-5-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947761

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-6-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 8547026) is 4-N-benzyl-6-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-6-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-6-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is Cc1ccc(Nc2nc(NCc3ccccc3)c3cnn(C)c3n2)c(C)c1.
What is the InChIKey of 4-N-benzyl-6-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is DXHXIQYZFVJGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-14-9-10-18(15(2)11-14)24-21-25-19(17-13-23-27(3)20(17)26-21)22-12-16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3,(H2,22,24,25,26).
What are the key properties of 4-N-benzyl-6-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-benzyl-6-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 358.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 8547026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).