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

C20H20Cl2N6 — CID 163335716

IUPAC6-N-(4-chlorophenyl)-4-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
SMILESCc1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc3c2cnn3C)c(C)c1.Cl
InChIInChI=1S/C20H19ClN6.ClH/c1-12-4-9-17(13(2)10-12)24-18-16-11-22-27(3)19(16)26-20(25-18)23-15-7-5-14(21)6-8-15;/h4-11H,1-3H3,(H2,23,24,25,26);1H
InChIKeyCNZBDKDBJPDBRU-UHFFFAOYSA-N
MW415.33 g/mol
LogP5.54
Rot. Bonds4

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

6-N-(4-chlorophenyl)-4-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride (PubChem CID 163335716) has the molecular formula C20H20Cl2N6 and a molecular weight of 415.33 g/mol. Its IUPAC name is 6-N-(4-chlorophenyl)-4-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride.

Molecular Properties

Compound Name6-N-(4-chlorophenyl)-4-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
PubChem CID163335716
Molecular FormulaC20H20Cl2N6
Molecular Weight415.33 g/mol
Exact Mass414.11
IUPAC Name6-N-(4-chlorophenyl)-4-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
SMILESCc1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc3c2cnn3C)c(C)c1.Cl
InChIInChI=1S/C20H19ClN6.ClH/c1-12-4-9-17(13(2)10-12)24-18-16-11-22-27(3)19(16)26-20(25-18)23-15-7-5-14(21)6-8-15;/h4-11H,1-3H3,(H2,23,24,25,26);1H
InChIKeyCNZBDKDBJPDBRU-UHFFFAOYSA-N
XLogP5.54
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.33
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-(4-chlorophenyl)-4-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride?
The IUPAC name of 6-N-(4-chlorophenyl)-4-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride (CID 163335716) is 6-N-(4-chlorophenyl)-4-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride.
What is the SMILES notation for 6-N-(4-chlorophenyl)-4-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride?
The canonical SMILES for 6-N-(4-chlorophenyl)-4-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride is Cc1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc3c2cnn3C)c(C)c1.Cl.
What is the InChIKey of 6-N-(4-chlorophenyl)-4-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride?
The InChIKey is CNZBDKDBJPDBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6.ClH/c1-12-4-9-17(13(2)10-12)24-18-16-11-22-27(3)19(16)26-20(25-18)23-15-7-5-14(21)6-8-15;/h4-11H,1-3H3,(H2,23,24,25,26);1H.
What are the key properties of 6-N-(4-chlorophenyl)-4-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride?
6-N-(4-chlorophenyl)-4-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride has a molecular weight of 415.33 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-chlorophenyl)-4-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride is sourced from PubChem (CID 163335716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).