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

C16H11N7O — CID 52914177

IUPAC2-[[6-(1,2-oxazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1ncc2cnc(Nc3cnoc3)nc21
InChIInChI=1S/C16H11N7O/c17-5-11-3-1-2-4-12(11)9-23-15-13(7-19-23)6-18-16(22-15)21-14-8-20-24-10-14/h1-4,6-8,10H,9H2,(H,18,21,22)
InChIKeyABOOVXRXKFDDNJ-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.48
Rot. Bonds4

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

2-[[6-(1,2-oxazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile (PubChem CID 52914177) has the molecular formula C16H11N7O and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-[[6-(1,2-oxazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[6-(1,2-oxazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
PubChem CID52914177
Molecular FormulaC16H11N7O
Molecular Weight317.31 g/mol
Exact Mass317.10
IUPAC Name2-[[6-(1,2-oxazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1ncc2cnc(Nc3cnoc3)nc21
InChIInChI=1S/C16H11N7O/c17-5-11-3-1-2-4-12(11)9-23-15-13(7-19-23)6-18-16(22-15)21-14-8-20-24-10-14/h1-4,6-8,10H,9H2,(H,18,21,22)
InChIKeyABOOVXRXKFDDNJ-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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Related Compounds

2-[[6-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
CID 52914279
2-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
CID 52914277
2-[[6-[[5-(3,3-difluoropropoxy)-1H-pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
CID 67112411
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 52913622
2-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrrol-1-yl]ethanol
CID 67112289
2-[4-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 52914629
4-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazole-1-carboxamide
CID 52913284
1-[(2,3-dichlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 67113576
1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 52913738
2-[[6-[(5-methoxy-1H-pyrazol-4-yl)-(2,2,2-trifluoroethyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
CID 52914750
2-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile
CID 103218527
2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile
CID 106548669

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,2-oxazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[6-(1,2-oxazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile (CID 52914177) is 2-[[6-(1,2-oxazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[6-(1,2-oxazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[6-(1,2-oxazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1ncc2cnc(Nc3cnoc3)nc21.
What is the InChIKey of 2-[[6-(1,2-oxazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is ABOOVXRXKFDDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N7O/c17-5-11-3-1-2-4-12(11)9-23-15-13(7-19-23)6-18-16(22-15)21-14-8-20-24-10-14/h1-4,6-8,10H,9H2,(H,18,21,22).
What are the key properties of 2-[[6-(1,2-oxazol-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile?
2-[[6-(1,2-oxazol-4-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-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 52914177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).