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

C16H21N5O — CID 58293267

IUPAC1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]ethanone
SMILESCC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C16H21N5O/c1-12(22)21-9-3-6-16(21)5-2-8-20(10-16)15-13-4-7-17-14(13)18-11-19-15/h4,7,11H,2-3,5-6,8-10H2,1H3,(H,17,18,19)
InChIKeyKMVVLNJMMFTHDF-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.94
Rot. Bonds1

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

1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]ethanone (PubChem CID 58293267) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]ethanone.

Molecular Properties

Compound Name1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]ethanone
PubChem CID58293267
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]ethanone
SMILESCC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C16H21N5O/c1-12(22)21-9-3-6-16(21)5-2-8-20(10-16)15-13-4-7-17-14(13)18-11-19-15/h4,7,11H,2-3,5-6,8-10H2,1H3,(H,17,18,19)
InChIKeyKMVVLNJMMFTHDF-UHFFFAOYSA-N
XLogP1.94
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]ethanone?
The IUPAC name of 1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]ethanone (CID 58293267) is 1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]ethanone.
What is the SMILES notation for 1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]ethanone?
The canonical SMILES for 1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]ethanone is CC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of 1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]ethanone?
The InChIKey is KMVVLNJMMFTHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-12(22)21-9-3-6-16(21)5-2-8-20(10-16)15-13-4-7-17-14(13)18-11-19-15/h4,7,11H,2-3,5-6,8-10H2,1H3,(H,17,18,19).
What are the key properties of 1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]ethanone?
1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]ethanone has a molecular weight of 299.38 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]ethanone is sourced from PubChem (CID 58293267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).