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

C19H18N8O — CID 52914277

IUPAC2-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
SMILESCOCCn1cc(Nc2ncc3cnn(Cc4ccccc4C#N)c3n2)cn1
InChIInChI=1S/C19H18N8O/c1-28-7-6-26-13-17(11-22-26)24-19-21-9-16-10-23-27(18(16)25-19)12-15-5-3-2-4-14(15)8-20/h2-5,9-11,13H,6-7,12H2,1H3,(H,21,24,25)
InChIKeyVTRVTBMDBHVAQZ-UHFFFAOYSA-N
MW374.41 g/mol
LogP2.33
Rot. Bonds7

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

2-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile (PubChem CID 52914277) has the molecular formula C19H18N8O and a molecular weight of 374.41 g/mol. Its IUPAC name is 2-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
PubChem CID52914277
Molecular FormulaC19H18N8O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name2-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
SMILESCOCCn1cc(Nc2ncc3cnn(Cc4ccccc4C#N)c3n2)cn1
InChIInChI=1S/C19H18N8O/c1-28-7-6-26-13-17(11-22-26)24-19-21-9-16-10-23-27(18(16)25-19)12-15-5-3-2-4-14(15)8-20/h2-5,9-11,13H,6-7,12H2,1H3,(H,21,24,25)
InChIKeyVTRVTBMDBHVAQZ-UHFFFAOYSA-N
XLogP2.33
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile (CID 52914277) is 2-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile is COCCn1cc(Nc2ncc3cnn(Cc4ccccc4C#N)c3n2)cn1.
What is the InChIKey of 2-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is VTRVTBMDBHVAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O/c1-28-7-6-26-13-17(11-22-26)24-19-21-9-16-10-23-27(18(16)25-19)12-15-5-3-2-4-14(15)8-20/h2-5,9-11,13H,6-7,12H2,1H3,(H,21,24,25).
What are the key properties of 2-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
2-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 374.41 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 52914277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).