3-oxo-3-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile

C17H20N6O — CID 50913914

IUPAC3-oxo-3-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C17H20N6O/c18-7-3-14(24)23-10-2-6-17(23)5-1-9-22(11-17)16-13-4-8-19-15(13)20-12-21-16/h4,8,12H,1-3,5-6,9-11H2,(H,19,20,21)
InChIKeyOTLJPDNWNUSUFF-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.83
Rot. Bonds2

About 3-oxo-3-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile

3-oxo-3-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile (PubChem CID 50913914) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 3-oxo-3-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile
PubChem CID50913914
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name3-oxo-3-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C17H20N6O/c18-7-3-14(24)23-10-2-6-17(23)5-1-9-22(11-17)16-13-4-8-19-15(13)20-12-21-16/h4,8,12H,1-3,5-6,9-11H2,(H,19,20,21)
InChIKeyOTLJPDNWNUSUFF-UHFFFAOYSA-N
XLogP1.83
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile (CID 50913914) is 3-oxo-3-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile is N#CCC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of 3-oxo-3-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile?
The InChIKey is OTLJPDNWNUSUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c18-7-3-14(24)23-10-2-6-17(23)5-1-9-22(11-17)16-13-4-8-19-15(13)20-12-21-16/h4,8,12H,1-3,5-6,9-11H2,(H,19,20,21).
What are the key properties of 3-oxo-3-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile?
3-oxo-3-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile has a molecular weight of 324.39 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile is sourced from PubChem (CID 50913914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).