W19

4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

Created:2012-12-19
Last modified:  2013-03-06

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count61
Aromatic Bond Count22
2D diagram of W19

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Toggle HydrogenToggle Labels

Chemical Component Summary

Name4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
Systematic Name (OpenEye OEToolkits)4-[[4-(1-benzothiophen-4-yloxy)-3-chloranyl-phenyl]amino]-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
FormulaC25 H22 Cl N5 O3 S
Molecular Weight507.992
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NCCO)C5=Cc1c(ncnc1Nc4ccc(Oc2cccc3sccc23)c(Cl)c4)NCC5
SMILESCACTVS3.370OCCNC(=O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc5sccc45)c(Cl)c3
SMILESOpenEye OEToolkits1.7.6c1cc(c2ccsc2c1)Oc3ccc(cc3Cl)Nc4c5c(ncn4)NCCC(=C5)C(=O)NCCO
Canonical SMILESCACTVS3.370 OCCNC(=O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc5sccc45)c(Cl)c3
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(c2ccsc2c1)Oc3ccc(cc3Cl)Nc4c5c(ncn4)NCCC(=C5)C(=O)NCCO
InChIInChI1.03 InChI=1S/C25H22ClN5O3S/c26-19-13-16(4-5-21(19)34-20-2-1-3-22-17(20)7-11-35-22)31-24-18-12-15(25(33)28-9-10-32)6-8-27-23(18)29-14-30-24/h1-5,7,11-14,32H,6,8-10H2,(H,28,33)(H2,27,29,30,31)
InChIKeyInChI1.03 QHUDPFOODLMGQO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2348417
PubChem 71583657
ChEMBL CHEMBL2348417