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

C22H24N6O2 — CID 42668216

IUPAC2-benzyl-6-N-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOCCNc1nc(-c2ccccc2OC)c2c(N)n(Cc3ccccc3)nc2n1
InChIInChI=1S/C22H24N6O2/c1-29-13-12-24-22-25-19(16-10-6-7-11-17(16)30-2)18-20(23)28(27-21(18)26-22)14-15-8-4-3-5-9-15/h3-11H,12-14,23H2,1-2H3,(H,24,26,27)
InChIKeyOPJSAIRVWZBDHX-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.19
Rot. Bonds8

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

2-benzyl-6-N-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42668216) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-benzyl-6-N-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2-benzyl-6-N-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42668216
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name2-benzyl-6-N-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOCCNc1nc(-c2ccccc2OC)c2c(N)n(Cc3ccccc3)nc2n1
InChIInChI=1S/C22H24N6O2/c1-29-13-12-24-22-25-19(16-10-6-7-11-17(16)30-2)18-20(23)28(27-21(18)26-22)14-15-8-4-3-5-9-15/h3-11H,12-14,23H2,1-2H3,(H,24,26,27)
InChIKeyOPJSAIRVWZBDHX-UHFFFAOYSA-N
XLogP3.19
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-benzyl-6-N-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 2-benzyl-6-N-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42668216) is 2-benzyl-6-N-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 2-benzyl-6-N-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 2-benzyl-6-N-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is COCCNc1nc(-c2ccccc2OC)c2c(N)n(Cc3ccccc3)nc2n1.
What is the InChIKey of 2-benzyl-6-N-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is OPJSAIRVWZBDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-29-13-12-24-22-25-19(16-10-6-7-11-17(16)30-2)18-20(23)28(27-21(18)26-22)14-15-8-4-3-5-9-15/h3-11H,12-14,23H2,1-2H3,(H,24,26,27).
What are the key properties of 2-benzyl-6-N-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
2-benzyl-6-N-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 404.47 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-N-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42668216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).