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

C16H17N5O — CID 52945845

IUPAC1-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1
InChIInChI=1S/C16H17N5O/c1-9(2)21-16-13(15(17)18-8-19-16)14(20-21)12-6-4-5-11(7-12)10(3)22/h4-9H,1-3H3,(H2,17,18,19)
InChIKeyILURHKUMGMVIKK-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.86
Rot. Bonds3

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

1-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone (PubChem CID 52945845) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 1-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone
PubChem CID52945845
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name1-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1
InChIInChI=1S/C16H17N5O/c1-9(2)21-16-13(15(17)18-8-19-16)14(20-21)12-6-4-5-11(7-12)10(3)22/h4-9H,1-3H3,(H2,17,18,19)
InChIKeyILURHKUMGMVIKK-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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Related Compounds

Imidazopyridazin 1
CID 5459373
3MB-PP1
CID 24865390
Discontinued See A191400
CID 71450146
7-[2-(1,2,4-Triazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455587
Pyrazolo[3,4-d]pyrimidine 4
CID 6539955
7-(5-Methyl-2-pyrazol-1-yl-imidazo[1,5-b]pyridazin-7-yl)-1-phenyl-heptan-1-one
CID 455586
7-[5-Methyl-2-(1,2,4-triazol-4-yl)imidazo[1,5-b]pyridazin-7-yl]-1-phenyl-heptan-1-one
CID 455589
N-(2-methyl-6-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzamide
CID 46237928
N-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide
CID 127034964
6-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)quinazolin-4(3H)-one
CID 135947976
N-(3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl)-3-methylbenzamide
CID 7217794
3-Methyl-N'-{1-methyl-1H-pyrazolo[3,4-D]pyrimidin-4-YL}benzohydrazide
CID 16194258

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone (CID 52945845) is 1-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone is CC(=O)c1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1.
What is the InChIKey of 1-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone?
The InChIKey is ILURHKUMGMVIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-9(2)21-16-13(15(17)18-8-19-16)14(20-21)12-6-4-5-11(7-12)10(3)22/h4-9H,1-3H3,(H2,17,18,19).
What are the key properties of 1-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone?
1-[3-(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-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone is sourced from PubChem (CID 52945845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).