W2R

1-{3-[2-chloro-4-({5-[2-(2-hydroxyethoxy)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl}amino)phenoxy]phenyl}-3-cyclohexylurea

Created:	2012-12-11
Last modified:	2013-01-11

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2 entries where W2R is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	73
Chiral Atom Count	0
Bond Count	77
Aromatic Bond Count	22

2D diagram of W2R

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Chemical Component Summary
Name	1-{3-[2-chloro-4-({5-[2-(2-hydroxyethoxy)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl}amino)phenoxy]phenyl}-3-cyclohexylurea
Systematic Name (OpenEye OEToolkits)	1-[3-[2-chloranyl-4-[[5-[2-(2-hydroxyethyloxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]-3-cyclohexyl-urea
Formula	C₂₉ H₃₃ Cl N₆ O₄
Molecular Weight	565.063
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1CCCCC1)Nc5cccc(Oc2ccc(cc2Cl)Nc3ncnc4c3n(cc4)CCOCCO)c5
SMILES	CACTVS	3.370	OCCOCCn1ccc2ncnc(Nc3ccc(Oc4cccc(NC(=O)NC5CCCCC5)c4)c(Cl)c3)c12
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)Oc2ccc(cc2Cl)Nc3c4c(ccn4CCOCCO)ncn3)NC(=O)NC5CCCCC5
Canonical SMILES	CACTVS	3.370	OCCOCCn1ccc2ncnc(Nc3ccc(Oc4cccc(NC(=O)NC5CCCCC5)c4)c(Cl)c3)c12
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)Oc2ccc(cc2Cl)Nc3c4c(ccn4CCOCCO)ncn3)NC(=O)NC5CCCCC5
InChI	InChI	1.03	InChI=1S/C29H33ClN6O4/c30-24-18-22(33-28-27-25(31-19-32-28)11-12-36(27)13-15-39-16-14-37)9-10-26(24)40-23-8-4-7-21(17-23)35-29(38)34-20-5-2-1-3-6-20/h4,7-12,17-20,37H,1-3,5-6,13-16H2,(H,31,32,33)(H2,34,35,38)
InChIKey	InChI	1.03	WDGCQQKABPWBPZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2322330
PubChem	59453176
ChEMBL	CHEMBL2322330

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.