4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine

C21H22N6 — CID 7216335

IUPAC4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCc1ccc(CNc2nc(NCc3ccccc3)c3cnn(C)c3n2)cc1
InChIInChI=1S/C21H22N6/c1-15-8-10-17(11-9-15)13-23-21-25-19(18-14-24-27(2)20(18)26-21)22-12-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H2,22,23,25,26)
InChIKeyMXKOLTWKUJHRBL-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.90
Rot. Bonds6

About 4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 7216335) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID7216335
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCc1ccc(CNc2nc(NCc3ccccc3)c3cnn(C)c3n2)cc1
InChIInChI=1S/C21H22N6/c1-15-8-10-17(11-9-15)13-23-21-25-19(18-14-24-27(2)20(18)26-21)22-12-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H2,22,23,25,26)
InChIKeyMXKOLTWKUJHRBL-UHFFFAOYSA-N
XLogP3.90
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-benzyl-6-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 8547026
4-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 166397978
6-N-[2-[ethyl(propyl)amino]ethyl]-1-methyl-4-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 143765775
6-N,6-N,1-trimethyl-4-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
CID 146059619
2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
CID 50795443
4-N-benzyl-6-N-(3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 8547337
1-methyl-N-[(4-methylphenyl)methyl]-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 56892081
3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
CID 46345420
4-N-[(4-methoxyphenyl)methyl]-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795340
1-methyl-N-[(4-methylphenyl)methyl]-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-6-amine
CID 7216392
6-N-ethyl-1-methyl-4-N-[(2-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
CID 146059695
3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
CID 71030668

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 7216335) is 4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is Cc1ccc(CNc2nc(NCc3ccccc3)c3cnn(C)c3n2)cc1.
What is the InChIKey of 4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is MXKOLTWKUJHRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-15-8-10-17(11-9-15)13-23-21-25-19(18-14-24-27(2)20(18)26-21)22-12-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H2,22,23,25,26).
What are the key properties of 4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 358.45 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 7216335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).