3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C16H17N5O2 — CID 24905172

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(-c2ccc3c(c2)OCCO3)c2c(N)ncnc21
InChIInChI=1S/C16H17N5O2/c1-9(2)21-16-13(15(17)18-8-19-16)14(20-21)10-3-4-11-12(7-10)23-6-5-22-11/h3-4,7-9H,5-6H2,1-2H3,(H2,17,18,19)
InChIKeyLMVAHLFZGWUGNF-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.43
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 24905172) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID24905172
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(-c2ccc3c(c2)OCCO3)c2c(N)ncnc21
InChIInChI=1S/C16H17N5O2/c1-9(2)21-16-13(15(17)18-8-19-16)14(20-21)10-3-4-11-12(7-10)23-6-5-22-11/h3-4,7-9H,5-6H2,1-2H3,(H2,17,18,19)
InChIKeyLMVAHLFZGWUGNF-UHFFFAOYSA-N
XLogP2.43
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 24905172) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)n1nc(-c2ccc3c(c2)OCCO3)c2c(N)ncnc21.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is LMVAHLFZGWUGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-9(2)21-16-13(15(17)18-8-19-16)14(20-21)10-3-4-11-12(7-10)23-6-5-22-11/h3-4,7-9H,5-6H2,1-2H3,(H2,17,18,19).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 311.35 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 24905172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).