# 2-(3-{(3R,4R)-4-Methyl-3-[meth-yl(7H-pyrrolo-[2,3-d]pyrimidin-4-yl)amino]-piperidin-1-yl}oxetan-3-yl)aceto-nitrile monohydrate.
> ピロロピリミジン系化合物一水和物の結晶構造解析


## Abstract

The crystal structure of C18H24N6O monohydrate was determined. The piperidine ring adopts a chair conformation, with an N-C-C-C torsion angle of 39.5° between the cis-oriented substituents. A water-mediated intermolecular hydrogen bond is formed between the pyrrole N-H group and a nitrogen atom of the fused pyrimidine ring. Each water molecule bridges two organic molecules and is disordered across two sites with occupancies of 0.48 and 0.52. Crystal packing analysis reveals zigzag chains composed of alternating organic and water molecules extending parallel to the a axis.

## Bibliographic

- **Authors**: Gehringer M, Pfaffenrot E, Keck PR, Schollmeyer D, Laufer SA
- **Journal**: Acta Crystallogr Sect E Struct Rep Online
- **Year**: 2014 (2014-04-01)
- **PMID**: [24826108](https://pubmed.ncbi.nlm.nih.gov/24826108/)
- **DOI**: [10.1107/S1600536814004449](https://doi.org/10.1107/S1600536814004449)
- **PMC**: [PMC3998552](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998552/)
- **Study type**: other
- **Delivery route**: not specified
- **Effect reported**: not assessed

## Delivery context

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

## Safety notes

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

See also:
- [Inhalation concentration and LFL / UFL](https://h2-papers.org/en/safety-notes/inhalation-concentration)
- [Consumer Affairs Agency accident cases](https://h2-papers.org/en/safety-notes/accident-cases)

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> **Cite as**: H2 Papers — PMID 24826108. https://h2-papers.org/en/papers/24826108
> **Source**: PubMed PMID [24826108](https://pubmed.ncbi.nlm.nih.gov/24826108/)