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

C16H20N6O — CID 7216332

IUPAC4-N-benzyl-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOCCNc1nc(NCc2ccccc2)c2cnn(C)c2n1
InChIInChI=1S/C16H20N6O/c1-22-15-13(11-19-22)14(18-10-12-6-4-3-5-7-12)20-16(21-15)17-8-9-23-2/h3-7,11H,8-10H2,1-2H3,(H2,17,18,20,21)
InChIKeyWQEZVJGZAYNOAR-UHFFFAOYSA-N
MW312.38 g/mol
LogP2.03
Rot. Bonds7

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

4-N-benzyl-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 7216332) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 4-N-benzyl-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID7216332
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name4-N-benzyl-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOCCNc1nc(NCc2ccccc2)c2cnn(C)c2n1
InChIInChI=1S/C16H20N6O/c1-22-15-13(11-19-22)14(18-10-12-6-4-3-5-7-12)20-16(21-15)17-8-9-23-2/h3-7,11H,8-10H2,1-2H3,(H2,17,18,20,21)
InChIKeyWQEZVJGZAYNOAR-UHFFFAOYSA-N
XLogP2.03
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 7216332) is 4-N-benzyl-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is COCCNc1nc(NCc2ccccc2)c2cnn(C)c2n1.
What is the InChIKey of 4-N-benzyl-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is WQEZVJGZAYNOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-22-15-13(11-19-22)14(18-10-12-6-4-3-5-7-12)20-16(21-15)17-8-9-23-2/h3-7,11H,8-10H2,1-2H3,(H2,17,18,20,21).
What are the key properties of 4-N-benzyl-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-benzyl-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 312.38 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 7216332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).