1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone

C16H17N5O — CID 24905155

IUPAC1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1
InChIInChI=1S/C16H17N5O/c1-9(2)21-16-13(15(17)18-8-19-16)14(20-21)12-6-4-11(5-7-12)10(3)22/h4-9H,1-3H3,(H2,17,18,19)
InChIKeyGZMVQSNFLJUEMM-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.86
Rot. Bonds3

About 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone

1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone (PubChem CID 24905155) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone
PubChem CID24905155
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1
InChIInChI=1S/C16H17N5O/c1-9(2)21-16-13(15(17)18-8-19-16)14(20-21)12-6-4-11(5-7-12)10(3)22/h4-9H,1-3H3,(H2,17,18,19)
InChIKeyGZMVQSNFLJUEMM-UHFFFAOYSA-N
XLogP2.86
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone (CID 24905155) is 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone is CC(=O)c1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1.
What is the InChIKey of 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone?
The InChIKey is GZMVQSNFLJUEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-9(2)21-16-13(15(17)18-8-19-16)14(20-21)12-6-4-11(5-7-12)10(3)22/h4-9H,1-3H3,(H2,17,18,19).
What are the key properties of 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone?
1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone has a molecular weight of 295.35 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone is sourced from PubChem (CID 24905155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).