3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]propanenitrile

C15H16N6O — CID 58293390

IUPAC3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCC12CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C15H16N6O/c16-5-1-12(22)21-8-4-15(21)3-7-20(9-15)14-11-2-6-17-13(11)18-10-19-14/h2,6,10H,1,3-4,7-9H2,(H,17,18,19)
InChIKeyLXGHRYUICAKWBN-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.05
Rot. Bonds2

About 3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]propanenitrile

3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]propanenitrile (PubChem CID 58293390) has the molecular formula C15H16N6O and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]propanenitrile
PubChem CID58293390
Molecular FormulaC15H16N6O
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC Name3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCC12CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C15H16N6O/c16-5-1-12(22)21-8-4-15(21)3-7-20(9-15)14-11-2-6-17-13(11)18-10-19-14/h2,6,10H,1,3-4,7-9H2,(H,17,18,19)
InChIKeyLXGHRYUICAKWBN-UHFFFAOYSA-N
XLogP1.05
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]propanenitrile (CID 58293390) is 3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]propanenitrile is N#CCC(=O)N1CCC12CCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of 3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]propanenitrile?
The InChIKey is LXGHRYUICAKWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O/c16-5-1-12(22)21-8-4-15(21)3-7-20(9-15)14-11-2-6-17-13(11)18-10-19-14/h2,6,10H,1,3-4,7-9H2,(H,17,18,19).
What are the key properties of 3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]propanenitrile?
3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]propanenitrile has a molecular weight of 296.33 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]propanenitrile is sourced from PubChem (CID 58293390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).