2-[[6-(1,2-oxazol-3-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile

C16H11N7O — CID 52914275

IUPAC2-[[6-(1,2-oxazol-3-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1ncc2cnc(Nc3ccon3)nc21
InChIInChI=1S/C16H11N7O/c17-7-11-3-1-2-4-12(11)10-23-15-13(9-19-23)8-18-16(21-15)20-14-5-6-24-22-14/h1-6,8-9H,10H2,(H,18,20,21,22)
InChIKeyURMPPHZYOXMKDE-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.48
Rot. Bonds4

About 2-[[6-(1,2-oxazol-3-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile

2-[[6-(1,2-oxazol-3-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile (PubChem CID 52914275) has the molecular formula C16H11N7O and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-[[6-(1,2-oxazol-3-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[6-(1,2-oxazol-3-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
PubChem CID52914275
Molecular FormulaC16H11N7O
Molecular Weight317.31 g/mol
Exact Mass317.10
IUPAC Name2-[[6-(1,2-oxazol-3-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1ncc2cnc(Nc3ccon3)nc21
InChIInChI=1S/C16H11N7O/c17-7-11-3-1-2-4-12(11)10-23-15-13(9-19-23)8-18-16(21-15)20-14-5-6-24-22-14/h1-6,8-9H,10H2,(H,18,20,21,22)
InChIKeyURMPPHZYOXMKDE-UHFFFAOYSA-N
XLogP2.48
TPSA105.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,2-oxazol-3-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[6-(1,2-oxazol-3-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile (CID 52914275) is 2-[[6-(1,2-oxazol-3-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[6-(1,2-oxazol-3-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[6-(1,2-oxazol-3-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1ncc2cnc(Nc3ccon3)nc21.
What is the InChIKey of 2-[[6-(1,2-oxazol-3-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is URMPPHZYOXMKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N7O/c17-7-11-3-1-2-4-12(11)10-23-15-13(9-19-23)8-18-16(21-15)20-14-5-6-24-22-14/h1-6,8-9H,10H2,(H,18,20,21,22).
What are the key properties of 2-[[6-(1,2-oxazol-3-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
2-[[6-(1,2-oxazol-3-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 317.31 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,2-oxazol-3-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 52914275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).