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

C16H16N6 — CID 24905167

IUPAC2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetonitrile
SMILESCC(C)n1nc(-c2cccc(CC#N)c2)c2c(N)ncnc21
InChIInChI=1S/C16H16N6/c1-10(2)22-16-13(15(18)19-9-20-16)14(21-22)12-5-3-4-11(8-12)6-7-17/h3-5,8-10H,6H2,1-2H3,(H2,18,19,20)
InChIKeyLQUXOZIJMPWQAA-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.72
Rot. Bonds3

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

2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetonitrile (PubChem CID 24905167) has the molecular formula C16H16N6 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetonitrile
PubChem CID24905167
Molecular FormulaC16H16N6
Molecular Weight292.35 g/mol
Exact Mass292.14
IUPAC Name2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetonitrile
SMILESCC(C)n1nc(-c2cccc(CC#N)c2)c2c(N)ncnc21
InChIInChI=1S/C16H16N6/c1-10(2)22-16-13(15(18)19-9-20-16)14(21-22)12-5-3-4-11(8-12)6-7-17/h3-5,8-10H,6H2,1-2H3,(H2,18,19,20)
InChIKeyLQUXOZIJMPWQAA-UHFFFAOYSA-N
XLogP2.72
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-Chlorophenyl)-1-(1,1-dimethylethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 4878
1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine
CID 1400
4-Amino-1-phenylpyrazolo(3,4-d)pyrimidine
CID 4879
1-(tert-Butyl)-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 10492061
Unc569
CID 53355503
1-Tert-Butyl-3-[(3-Chlorophenyl)methyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 59633494
4-(3-Methylphenyl)-6-[(1-Methylpyrazol-3-Yl)amino]-1~{h}-Pyrrolo[2,3-B]pyridine-3-Carbonitrile
CID 86275848
3MB-PP1
CID 24865390
1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905144
1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 24905152
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
1-Tert-butyl-3-naphthalen-1-ylpyrazolo(3,4-d)pyrimidin-4-amine
CID 4877

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetonitrile?
The IUPAC name of 2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetonitrile (CID 24905167) is 2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetonitrile is CC(C)n1nc(-c2cccc(CC#N)c2)c2c(N)ncnc21.
What is the InChIKey of 2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetonitrile?
The InChIKey is LQUXOZIJMPWQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6/c1-10(2)22-16-13(15(18)19-9-20-16)14(21-22)12-5-3-4-11(8-12)6-7-17/h3-5,8-10H,6H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetonitrile?
2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetonitrile has a molecular weight of 292.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetonitrile is sourced from PubChem (CID 24905167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).