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

C21H22N6O — CID 18567044

IUPAC4-N-benzyl-6-N-(2-methoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOCCNc1nc(NCc2ccccc2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C21H22N6O/c1-28-13-12-22-21-25-19(23-14-16-8-4-2-5-9-16)18-15-24-27(20(18)26-21)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H2,22,23,25,26)
InChIKeyWBHUNYBITGNAQP-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.49
Rot. Bonds8

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

4-N-benzyl-6-N-(2-methoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 18567044) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-N-benzyl-6-N-(2-methoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-(2-methoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID18567044
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name4-N-benzyl-6-N-(2-methoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOCCNc1nc(NCc2ccccc2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C21H22N6O/c1-28-13-12-22-21-25-19(23-14-16-8-4-2-5-9-16)18-15-24-27(20(18)26-21)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H2,22,23,25,26)
InChIKeyWBHUNYBITGNAQP-UHFFFAOYSA-N
XLogP3.49
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.49
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-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-6-N-(2-methoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 18567044) is 4-N-benzyl-6-N-(2-methoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-6-N-(2-methoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-6-N-(2-methoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine is COCCNc1nc(NCc2ccccc2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of 4-N-benzyl-6-N-(2-methoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is WBHUNYBITGNAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-28-13-12-22-21-25-19(23-14-16-8-4-2-5-9-16)18-15-24-27(20(18)26-21)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H2,22,23,25,26).
What are the key properties of 4-N-benzyl-6-N-(2-methoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-benzyl-6-N-(2-methoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 374.45 g/mol, XLogP of 3.49, 8 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-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 18567044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).