2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl acetate

C11H12N6O3 — CID 516152

IUPAC2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1nc(C#N)c2c(N)ncnc21
InChIInChI=1S/C11H12N6O3/c1-7(18)20-3-2-19-6-17-11-9(8(4-12)16-17)10(13)14-5-15-11/h5H,2-3,6H2,1H3,(H2,13,14,15)
InChIKeyKGRSLXVEYZAAHW-UHFFFAOYSA-N
MW276.26 g/mol
LogP-0.18
Rot. Bonds5

About 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl acetate

2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl acetate (PubChem CID 516152) has the molecular formula C11H12N6O3 and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl acetate
PubChem CID516152
Molecular FormulaC11H12N6O3
Molecular Weight276.26 g/mol
Exact Mass276.10
IUPAC Name2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1nc(C#N)c2c(N)ncnc21
InChIInChI=1S/C11H12N6O3/c1-7(18)20-3-2-19-6-17-11-9(8(4-12)16-17)10(13)14-5-15-11/h5H,2-3,6H2,1H3,(H2,13,14,15)
InChIKeyKGRSLXVEYZAAHW-UHFFFAOYSA-N
XLogP-0.18
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl acetate?
The IUPAC name of 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl acetate (CID 516152) is 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl acetate.
What is the SMILES notation for 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl acetate?
The canonical SMILES for 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl acetate is CC(=O)OCCOCn1nc(C#N)c2c(N)ncnc21.
What is the InChIKey of 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl acetate?
The InChIKey is KGRSLXVEYZAAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3/c1-7(18)20-3-2-19-6-17-11-9(8(4-12)16-17)10(13)14-5-15-11/h5H,2-3,6H2,1H3,(H2,13,14,15).
What are the key properties of 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl acetate?
2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl acetate has a molecular weight of 276.26 g/mol, XLogP of -0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl acetate is sourced from PubChem (CID 516152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).