3-oxo-3-[8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile

C16H18N6O — CID 50913774

IUPAC3-oxo-3-[8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C16H18N6O/c17-6-2-13(23)22-9-5-16(22)4-1-8-21(10-16)15-12-3-7-18-14(12)19-11-20-15/h3,7,11H,1-2,4-5,8-10H2,(H,18,19,20)
InChIKeyYBSXGRXZZZBXRI-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.44
Rot. Bonds2

About 3-oxo-3-[8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile

3-oxo-3-[8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile (PubChem CID 50913774) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-oxo-3-[8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile
PubChem CID50913774
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name3-oxo-3-[8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C16H18N6O/c17-6-2-13(23)22-9-5-16(22)4-1-8-21(10-16)15-12-3-7-18-14(12)19-11-20-15/h3,7,11H,1-2,4-5,8-10H2,(H,18,19,20)
InChIKeyYBSXGRXZZZBXRI-UHFFFAOYSA-N
XLogP1.44
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile (CID 50913774) is 3-oxo-3-[8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile is N#CCC(=O)N1CCC12CCCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of 3-oxo-3-[8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile?
The InChIKey is YBSXGRXZZZBXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c17-6-2-13(23)22-9-5-16(22)4-1-8-21(10-16)15-12-3-7-18-14(12)19-11-20-15/h3,7,11H,1-2,4-5,8-10H2,(H,18,19,20).
What are the key properties of 3-oxo-3-[8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile?
3-oxo-3-[8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile has a molecular weight of 310.36 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile is sourced from PubChem (CID 50913774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).