2-(3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate

2-(3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate

In the title compound, C18H24N6O·H2O, the piperidine ring adopts a chair conformation with an N—C—C—C torsion angle of 39.5 (5)° between the cis-related substituents. The pyrrole N—H group forms a water-mediated intermolecular hydrogen bond to one of the N atoms of the annelated pyrimidine ring. The...

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Main Authors: Matthias Gehringer, Ellen Pfaffenrot, Peter R. W. E. F. Keck, Dieter Schollmeyer, Stefan A. Laufer
Format: Article
Language:English
Published: International Union of Crystallography 2014-04-01
Series:Acta Crystallographica Section E
Online Access:http://scripts.iucr.org/cgi-bin/paper?S1600536814004449
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spelling doaj-f4b4cb518f6e4b28ab9acd05de58c32b2020-11-24T21:26:38ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682014-04-01704o382o38310.1107/S1600536814004449bt69652-(3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrateMatthias Gehringer0Ellen Pfaffenrot1Peter R. W. E. F. Keck2Dieter Schollmeyer3Stefan A. Laufer4Eberhard-Karls-University Tuebingen, Institute of Pharmacy, Department of Pharmaceutical and Medicinal Chemistry, Auf der Morgenstelle 8, 72076 Tuebingen, GermanyEberhard-Karls-University Tuebingen, Institute of Pharmacy, Department of Pharmaceutical and Medicinal Chemistry, Auf der Morgenstelle 8, 72076 Tuebingen, GermanyEberhard-Karls-University Tuebingen, Institute of Pharmacy, Department of Pharmaceutical and Medicinal Chemistry, Auf der Morgenstelle 8, 72076 Tuebingen, GermanyUniversity Mainz, Institut of Organic Chemistry, Duesbergweg 10-14, 55099 Mainz, GermanyEberhard-Karls-University Tuebingen, Institute of Pharmacy, Department of Pharmaceutical and Medicinal Chemistry, Auf der Morgenstelle 8, 72076 Tuebingen, GermanyIn the title compound, C18H24N6O·H2O, the piperidine ring adopts a chair conformation with an N—C—C—C torsion angle of 39.5 (5)° between the cis-related substituents. The pyrrole N—H group forms a water-mediated intermolecular hydrogen bond to one of the N atoms of the annelated pyrimidine ring. The water molecule connects two organic molecules and is disorderd over two positions (occupancies of 0.48 and 0.52). The crystal packing shows zigzag chains of alternating organic and water molecules running parallel to the a axis.http://scripts.iucr.org/cgi-bin/paper?S1600536814004449
collection DOAJ
language English
format Article
sources DOAJ
author Matthias Gehringer
Ellen Pfaffenrot
Peter R. W. E. F. Keck
Dieter Schollmeyer
Stefan A. Laufer
spellingShingle Matthias Gehringer
Ellen Pfaffenrot
Peter R. W. E. F. Keck
Dieter Schollmeyer
Stefan A. Laufer
2-(3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate
Acta Crystallographica Section E
author_facet Matthias Gehringer
Ellen Pfaffenrot
Peter R. W. E. F. Keck
Dieter Schollmeyer
Stefan A. Laufer
author_sort Matthias Gehringer
title 2-(3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate
title_short 2-(3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate
title_full 2-(3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate
title_fullStr 2-(3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate
title_full_unstemmed 2-(3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate
title_sort 2-(3-{(3r,4r)-4-methyl-3-[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate
publisher International Union of Crystallography
series Acta Crystallographica Section E
issn 1600-5368
publishDate 2014-04-01
description In the title compound, C18H24N6O·H2O, the piperidine ring adopts a chair conformation with an N—C—C—C torsion angle of 39.5 (5)° between the cis-related substituents. The pyrrole N—H group forms a water-mediated intermolecular hydrogen bond to one of the N atoms of the annelated pyrimidine ring. The water molecule connects two organic molecules and is disorderd over two positions (occupancies of 0.48 and 0.52). The crystal packing shows zigzag chains of alternating organic and water molecules running parallel to the a axis.
url http://scripts.iucr.org/cgi-bin/paper?S1600536814004449
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