4-[2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]ethoxy]benzonitrile

C15H15N7O — CID 100661631

IUPAC4-[2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]ethoxy]benzonitrile
SMILESCn1ncc2c(N)nc(NCCOc3ccc(C#N)cc3)nc21
InChIInChI=1S/C15H15N7O/c1-22-14-12(9-19-22)13(17)20-15(21-14)18-6-7-23-11-4-2-10(8-16)3-5-11/h2-5,9H,6-7H2,1H3,(H3,17,18,20,21)
InChIKeyVZUGMFMZCQRXBJ-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.31
Rot. Bonds5

About 4-[2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]ethoxy]benzonitrile

4-[2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]ethoxy]benzonitrile (PubChem CID 100661631) has the molecular formula C15H15N7O and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-[2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]ethoxy]benzonitrile
PubChem CID100661631
Molecular FormulaC15H15N7O
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Name4-[2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]ethoxy]benzonitrile
SMILESCn1ncc2c(N)nc(NCCOc3ccc(C#N)cc3)nc21
InChIInChI=1S/C15H15N7O/c1-22-14-12(9-19-22)13(17)20-15(21-14)18-6-7-23-11-4-2-10(8-16)3-5-11/h2-5,9H,6-7H2,1H3,(H3,17,18,20,21)
InChIKeyVZUGMFMZCQRXBJ-UHFFFAOYSA-N
XLogP1.31
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.31
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 4-[2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]ethoxy]benzonitrile (CID 100661631) is 4-[2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]ethoxy]benzonitrile is Cn1ncc2c(N)nc(NCCOc3ccc(C#N)cc3)nc21.
What is the InChIKey of 4-[2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]ethoxy]benzonitrile?
The InChIKey is VZUGMFMZCQRXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7O/c1-22-14-12(9-19-22)13(17)20-15(21-14)18-6-7-23-11-4-2-10(8-16)3-5-11/h2-5,9H,6-7H2,1H3,(H3,17,18,20,21).
What are the key properties of 4-[2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]ethoxy]benzonitrile?
4-[2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]ethoxy]benzonitrile has a molecular weight of 309.33 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]ethoxy]benzonitrile is sourced from PubChem (CID 100661631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).