2-[[6-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile

C19H18N8 — CID 52914279

IUPAC2-[[6-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
SMILESCC(C)n1cc(Nc2ncc3cnn(Cc4ccccc4C#N)c3n2)cn1
InChIInChI=1S/C19H18N8/c1-13(2)26-12-17(10-23-26)24-19-21-8-16-9-22-27(18(16)25-19)11-15-6-4-3-5-14(15)7-20/h3-6,8-10,12-13H,11H2,1-2H3,(H,21,24,25)
InChIKeyYQTZXVYOZPSZGN-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.27
Rot. Bonds5

About 2-[[6-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile

2-[[6-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile (PubChem CID 52914279) has the molecular formula C19H18N8 and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-[[6-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[6-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
PubChem CID52914279
Molecular FormulaC19H18N8
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name2-[[6-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
SMILESCC(C)n1cc(Nc2ncc3cnn(Cc4ccccc4C#N)c3n2)cn1
InChIInChI=1S/C19H18N8/c1-13(2)26-12-17(10-23-26)24-19-21-8-16-9-22-27(18(16)25-19)11-15-6-4-3-5-14(15)7-20/h3-6,8-10,12-13H,11H2,1-2H3,(H,21,24,25)
InChIKeyYQTZXVYOZPSZGN-UHFFFAOYSA-N
XLogP3.27
TPSA97.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[6-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile (CID 52914279) is 2-[[6-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[6-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[6-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile is CC(C)n1cc(Nc2ncc3cnn(Cc4ccccc4C#N)c3n2)cn1.
What is the InChIKey of 2-[[6-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is YQTZXVYOZPSZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8/c1-13(2)26-12-17(10-23-26)24-19-21-8-16-9-22-27(18(16)25-19)11-15-6-4-3-5-14(15)7-20/h3-6,8-10,12-13H,11H2,1-2H3,(H,21,24,25).
What are the key properties of 2-[[6-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
2-[[6-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 358.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 52914279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).