2-[2-[[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethoxy]ethanol

C17H21N5O2 — CID 17017577

IUPAC2-[2-[[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethoxy]ethanol
SMILESCc1ccc(-n2ncc3c(NCCOCCO)ncnc32)cc1C
InChIInChI=1S/C17H21N5O2/c1-12-3-4-14(9-13(12)2)22-17-15(10-21-22)16(19-11-20-17)18-5-7-24-8-6-23/h3-4,9-11,23H,5-8H2,1-2H3,(H,18,19,20)
InChIKeyYJNJXBBSRIKWME-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.85
Rot. Bonds7

About 2-[2-[[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethoxy]ethanol

2-[2-[[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethoxy]ethanol (PubChem CID 17017577) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-[2-[[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethoxy]ethanol
PubChem CID17017577
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name2-[2-[[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethoxy]ethanol
SMILESCc1ccc(-n2ncc3c(NCCOCCO)ncnc32)cc1C
InChIInChI=1S/C17H21N5O2/c1-12-3-4-14(9-13(12)2)22-17-15(10-21-22)16(19-11-20-17)18-5-7-24-8-6-23/h3-4,9-11,23H,5-8H2,1-2H3,(H,18,19,20)
InChIKeyYJNJXBBSRIKWME-UHFFFAOYSA-N
XLogP1.85
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.85
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 2-[2-[[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethoxy]ethanol (CID 17017577) is 2-[2-[[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethoxy]ethanol is Cc1ccc(-n2ncc3c(NCCOCCO)ncnc32)cc1C.
What is the InChIKey of 2-[2-[[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethoxy]ethanol?
The InChIKey is YJNJXBBSRIKWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-12-3-4-14(9-13(12)2)22-17-15(10-21-22)16(19-11-20-17)18-5-7-24-8-6-23/h3-4,9-11,23H,5-8H2,1-2H3,(H,18,19,20).
What are the key properties of 2-[2-[[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethoxy]ethanol?
2-[2-[[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethoxy]ethanol has a molecular weight of 327.39 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethoxy]ethanol is sourced from PubChem (CID 17017577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).