3-oxo-2-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile

C18H18N8O — CID 118036977

IUPAC3-oxo-2-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile
SMILESN#CC(C=O)N1CCC[C@@H](Nc2ccnc(-c3cnn4ccncc34)n2)C1
InChIInChI=1S/C18H18N8O/c19-8-14(12-27)25-6-1-2-13(11-25)23-17-3-4-21-18(24-17)15-9-22-26-7-5-20-10-16(15)26/h3-5,7,9-10,12-14H,1-2,6,11H2,(H,21,23,24)/t13-,14?/m1/s1
InChIKeyHENHNWBWEXIAHV-KWCCSABGSA-N
MW362.40 g/mol
LogP1.15
Rot. Bonds5

About 3-oxo-2-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile

3-oxo-2-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile (PubChem CID 118036977) has the molecular formula C18H18N8O and a molecular weight of 362.40 g/mol. Its IUPAC name is 3-oxo-2-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-2-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile
PubChem CID118036977
Molecular FormulaC18H18N8O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name3-oxo-2-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile
SMILESN#CC(C=O)N1CCC[C@@H](Nc2ccnc(-c3cnn4ccncc34)n2)C1
InChIInChI=1S/C18H18N8O/c19-8-14(12-27)25-6-1-2-13(11-25)23-17-3-4-21-18(24-17)15-9-22-26-7-5-20-10-16(15)26/h3-5,7,9-10,12-14H,1-2,6,11H2,(H,21,23,24)/t13-,14?/m1/s1
InChIKeyHENHNWBWEXIAHV-KWCCSABGSA-N
XLogP1.15
TPSA112.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile?
The IUPAC name of 3-oxo-2-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile (CID 118036977) is 3-oxo-2-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-2-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-2-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile is N#CC(C=O)N1CCC[C@@H](Nc2ccnc(-c3cnn4ccncc34)n2)C1.
What is the InChIKey of 3-oxo-2-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile?
The InChIKey is HENHNWBWEXIAHV-KWCCSABGSA-N. The full InChI is InChI=1S/C18H18N8O/c19-8-14(12-27)25-6-1-2-13(11-25)23-17-3-4-21-18(24-17)15-9-22-26-7-5-20-10-16(15)26/h3-5,7,9-10,12-14H,1-2,6,11H2,(H,21,23,24)/t13-,14?/m1/s1.
What are the key properties of 3-oxo-2-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile?
3-oxo-2-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile has a molecular weight of 362.40 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 118036977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).