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.
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 inter-molecular hydrogen bond to one of the N atoms of the annelated pyrimidine ring. The water mol-ecule connects two organic mol-ecules and is disorderd over two positions (occupancies of 0.48 and 0.52). The crystal packing shows zigzag chains of alternating organic and water mol-ecules running parallel to the a axis.
Eberhard-Karls-University Tuebingen, Institute of Pharmacy, Department of Pharmaceutical and Medicinal Chemistry, Auf der Morgenstelle 8, 72076 Tuebingen, Germany.
Matthias
M
Gehringer
Eberhard-Karls-University Tuebingen, Institute of Pharmacy, Department of Pharmaceutical and Medicinal Chemistry, Auf der Morgenstelle 8, 72076 Tuebingen, Germany.
Ellen
E
Pfaffenrot
Eberhard-Karls-University Tuebingen, Institute of Pharmacy, Department of Pharmaceutical and Medicinal Chemistry, Auf der Morgenstelle 8, 72076 Tuebingen, Germany.
Peter R W E F
PR
Keck
University Mainz, Institut of Organic Chemistry, Duesbergweg 10-14, 55099 Mainz, Germany.
Dieter
D
Schollmeyer
Eberhard-Karls-University Tuebingen, Institute of Pharmacy, Department of Pharmaceutical and Medicinal Chemistry, Auf der Morgenstelle 8, 72076 Tuebingen, Germany.
Stefan A
SA
Laufer