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

C15H15N5O2 — CID 54585414

IUPAC3-(1,3-benzodioxol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(-c2ccc3c(c2)OCO3)c2c(N)ncnc21
InChIInChI=1S/C15H15N5O2/c1-8(2)20-15-12(14(16)17-6-18-15)13(19-20)9-3-4-10-11(5-9)22-7-21-10/h3-6,8H,7H2,1-2H3,(H2,16,17,18)
InChIKeyPNBDCDXPQZPIPK-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.39
Rot. Bonds2

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

3-(1,3-benzodioxol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 54585414) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID54585414
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(-c2ccc3c(c2)OCO3)c2c(N)ncnc21
InChIInChI=1S/C15H15N5O2/c1-8(2)20-15-12(14(16)17-6-18-15)13(19-20)9-3-4-10-11(5-9)22-7-21-10/h3-6,8H,7H2,1-2H3,(H2,16,17,18)
InChIKeyPNBDCDXPQZPIPK-UHFFFAOYSA-N
XLogP2.39
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 54585414) is 3-(1,3-benzodioxol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)n1nc(-c2ccc3c(c2)OCO3)c2c(N)ncnc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PNBDCDXPQZPIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-8(2)20-15-12(14(16)17-6-18-15)13(19-20)9-3-4-10-11(5-9)22-7-21-10/h3-6,8H,7H2,1-2H3,(H2,16,17,18).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(1,3-benzodioxol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 297.32 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 54585414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).