3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C12H9N5O2 — CID 24905277

IUPAC3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2n[nH]c(-c3ccc4c(c3)OCO4)c12
InChIInChI=1S/C12H9N5O2/c13-11-9-10(16-17-12(9)15-4-14-11)6-1-2-7-8(3-6)19-5-18-7/h1-4H,5H2,(H3,13,14,15,16,17)
InChIKeyZPULZIKXLVCVFG-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.33
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 24905277) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID24905277
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2n[nH]c(-c3ccc4c(c3)OCO4)c12
InChIInChI=1S/C12H9N5O2/c13-11-9-10(16-17-12(9)15-4-14-11)6-1-2-7-8(3-6)19-5-18-7/h1-4H,5H2,(H3,13,14,15,16,17)
InChIKeyZPULZIKXLVCVFG-UHFFFAOYSA-N
XLogP1.33
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 24905277) is 3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2n[nH]c(-c3ccc4c(c3)OCO4)c12.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZPULZIKXLVCVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2/c13-11-9-10(16-17-12(9)15-4-14-11)6-1-2-7-8(3-6)19-5-18-7/h1-4H,5H2,(H3,13,14,15,16,17).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 255.24 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 24905277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).