5UJ

8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

Created: 2015-12-03
Last modified:  2016-01-20

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count58
Aromatic Bond Count17
2D diagram of 5UJ
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Chemical Component Summary

Name8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FormulaC23 H22 Cl2 N6 O
Molecular Weight469.366
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Clc1cc(Cl)cc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
SMILESOpenEye OEToolkits2.0.4c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)CCN4CCC(CC4)c5cc(cc(c5)Cl)Cl
Canonical SMILESCACTVS3.385 Clc1cc(Cl)cc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
Canonical SMILESOpenEye OEToolkits2.0.4 c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)CCN4CCC(CC4)c5cc(cc(c5)Cl)Cl
InChIInChI1.03 InChI=1S/C23H22Cl2N6O/c24-18-9-17(10-19(25)11-18)16-3-7-30(8-4-16)6-2-15-12-29-31(13-15)22-21-20(1-5-26-22)23(32)28-14-27-21/h1,5,9-14,16H,2-4,6-8H2,(H,27,28,32)
InChIKeyInChI1.03 RLRGPZGIQMEBLC-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3775894
PubChem 135567115, 112499943
ChEMBL CHEMBL3775894