3-(2-phenylethynyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C16H15N5 — CID 66549796

IUPAC3-(2-phenylethynyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21
InChIInChI=1S/C16H15N5/c1-11(2)21-16-14(15(17)18-10-19-16)13(20-21)9-8-12-6-4-3-5-7-12/h3-7,10-11H,1-2H3,(H2,17,18,19)
InChIKeyJQOIRTDBHMDWMT-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.39
Rot. Bonds1

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

3-(2-phenylethynyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 66549796) has the molecular formula C16H15N5 and a molecular weight of 277.33 g/mol. Its IUPAC name is 3-(2-phenylethynyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(2-phenylethynyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID66549796
Molecular FormulaC16H15N5
Molecular Weight277.33 g/mol
Exact Mass277.13
IUPAC Name3-(2-phenylethynyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21
InChIInChI=1S/C16H15N5/c1-11(2)21-16-14(15(17)18-10-19-16)13(20-21)9-8-12-6-4-3-5-7-12/h3-7,10-11H,1-2H3,(H2,17,18,19)
InChIKeyJQOIRTDBHMDWMT-UHFFFAOYSA-N
XLogP2.39
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethynyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(2-phenylethynyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 66549796) is 3-(2-phenylethynyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(2-phenylethynyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(2-phenylethynyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21.
What is the InChIKey of 3-(2-phenylethynyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JQOIRTDBHMDWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5/c1-11(2)21-16-14(15(17)18-10-19-16)13(20-21)9-8-12-6-4-3-5-7-12/h3-7,10-11H,1-2H3,(H2,17,18,19).
What are the key properties of 3-(2-phenylethynyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(2-phenylethynyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 277.33 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethynyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 66549796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).