5UL

8-[4-[2-[4-[(4-chlorophenyl)methyl]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 Count57
Chiral Atom Count0
Bond Count61
Aromatic Bond Count17
2D diagram of 5UL
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Chemical Component Summary

Name8-[4-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)8-[4-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FormulaC24 H25 Cl N6 O
Molecular Weight448.948
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Clc1ccc(CC2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45)cc1
SMILESOpenEye OEToolkits2.0.4c1cc(ccc1CC2CCN(CC2)CCc3cnn(c3)c4c5c(ccn4)C(=O)NC=N5)Cl
Canonical SMILESCACTVS3.385 Clc1ccc(CC2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45)cc1
Canonical SMILESOpenEye OEToolkits2.0.4 c1cc(ccc1CC2CCN(CC2)CCc3cnn(c3)c4c5c(ccn4)C(=O)NC=N5)Cl
InChIInChI1.03 InChI=1S/C24H25ClN6O/c25-20-3-1-17(2-4-20)13-18-6-10-30(11-7-18)12-8-19-14-29-31(15-19)23-22-21(5-9-26-23)24(32)28-16-27-22/h1-5,9,14-16,18H,6-8,10-13H2,(H,27,28,32)
InChIKeyInChI1.03 MIHKHZZRKYZHJU-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3775899
PubChem 135567112, 112499940
ChEMBL CHEMBL3775899