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

C18H18N8O — CID 53358177

IUPAC3-oxo-3-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](Nc2ccnc(-c3cnn4ccncc34)n2)C1
InChIInChI=1S/C18H18N8O/c19-5-3-17(27)25-8-1-2-13(12-25)23-16-4-6-21-18(24-16)14-10-22-26-9-7-20-11-15(14)26/h4,6-7,9-11,13H,1-3,8,12H2,(H,21,23,24)/t13-/m1/s1
InChIKeyIUUARCNJZWTJJE-CYBMUJFWSA-N
MW362.40 g/mol
LogP1.50
Rot. Bonds4

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

3-oxo-3-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile (PubChem CID 53358177) has the molecular formula C18H18N8O and a molecular weight of 362.40 g/mol. Its IUPAC name is 3-oxo-3-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile
PubChem CID53358177
Molecular FormulaC18H18N8O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name3-oxo-3-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](Nc2ccnc(-c3cnn4ccncc34)n2)C1
InChIInChI=1S/C18H18N8O/c19-5-3-17(27)25-8-1-2-13(12-25)23-16-4-6-21-18(24-16)14-10-22-26-9-7-20-11-15(14)26/h4,6-7,9-11,13H,1-3,8,12H2,(H,21,23,24)/t13-/m1/s1
InChIKeyIUUARCNJZWTJJE-CYBMUJFWSA-N
XLogP1.50
TPSA112.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-oxo-2-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile
CID 118036977
3-[(3R)-3-[[6-(4-formylphenyl)-5-methyl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118140390
1-[(3R)-3-[(2-imidazo[1,2-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one
CID 141299002
4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid
CID 118140428
3-[3-[[6-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118140553
4-[4-[[[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylic acid
CID 118140545
3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[[methyl(pyridin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118140466
3-[(3R)-3-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 162174537
6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile
CID 67256309
3-[(3R)-3-[[6-[4-(1-ethylpiperidin-4-yl)oxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118140537
4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67277160
3-[(3R)-3-[[5-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155254054

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile (CID 53358177) is 3-oxo-3-[(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-3-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile is N#CCC(=O)N1CCC[C@@H](Nc2ccnc(-c3cnn4ccncc34)n2)C1.
What is the InChIKey of 3-oxo-3-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile?
The InChIKey is IUUARCNJZWTJJE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18N8O/c19-5-3-17(27)25-8-1-2-13(12-25)23-16-4-6-21-18(24-16)14-10-22-26-9-7-20-11-15(14)26/h4,6-7,9-11,13H,1-3,8,12H2,(H,21,23,24)/t13-/m1/s1.
What are the key properties of 3-oxo-3-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile?
3-oxo-3-[(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 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[(3R)-3-[(2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 53358177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).