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

C15H17FN6O — CID 68772463

IUPAC3-(4-fluorophenyl)-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOCCNc1nc(N)c2c(-c3ccc(F)cc3)nn(C)c2n1
InChIInChI=1S/C15H17FN6O/c1-22-14-11(12(21-22)9-3-5-10(16)6-4-9)13(17)19-15(20-14)18-7-8-23-2/h3-6H,7-8H2,1-2H3,(H3,17,18,19,20)
InChIKeyHXMVYTUDGKREEU-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.81
Rot. Bonds5

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

3-(4-fluorophenyl)-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 68772463) has the molecular formula C15H17FN6O and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID68772463
Molecular FormulaC15H17FN6O
Molecular Weight316.34 g/mol
Exact Mass316.14
IUPAC Name3-(4-fluorophenyl)-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOCCNc1nc(N)c2c(-c3ccc(F)cc3)nn(C)c2n1
InChIInChI=1S/C15H17FN6O/c1-22-14-11(12(21-22)9-3-5-10(16)6-4-9)13(17)19-15(20-14)18-7-8-23-2/h3-6H,7-8H2,1-2H3,(H3,17,18,19,20)
InChIKeyHXMVYTUDGKREEU-UHFFFAOYSA-N
XLogP1.81
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.81
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 3-(4-fluorophenyl)-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-(4-fluorophenyl)-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 68772463) is 3-(4-fluorophenyl)-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-(4-fluorophenyl)-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-(4-fluorophenyl)-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is COCCNc1nc(N)c2c(-c3ccc(F)cc3)nn(C)c2n1.
What is the InChIKey of 3-(4-fluorophenyl)-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is HXMVYTUDGKREEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6O/c1-22-14-11(12(21-22)9-3-5-10(16)6-4-9)13(17)19-15(20-14)18-7-8-23-2/h3-6H,7-8H2,1-2H3,(H3,17,18,19,20).
What are the key properties of 3-(4-fluorophenyl)-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
3-(4-fluorophenyl)-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 316.34 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 68772463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).