CW9

8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N},~{N}-bis(2-methoxyethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine

Created:	2019-05-22
Last modified:	2023-09-13

Find Related PDB Entry
1 entries where CW9 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	16

2D diagram of CW9

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N},~{N}-bis(2-methoxyethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine
Systematic Name (OpenEye OEToolkits)	8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N},~{N}-bis(2-methoxyethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine
Formula	C₂₁ H₂₈ Br N₅ O₄
Molecular Weight	494.382
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COCCN(CCOC)c1nc(C)nc2n1nc(C)c2c3c(OC)cc(Br)cc3OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c2nc(nc(n2n1)N(CCOC)CCOC)C)c3c(cc(cc3OC)Br)OC
Canonical SMILES	CACTVS	3.385	COCCN(CCOC)c1nc(C)nc2n1nc(C)c2c3c(OC)cc(Br)cc3OC
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c2nc(nc(n2n1)N(CCOC)CCOC)C)c3c(cc(cc3OC)Br)OC
InChI	InChI	1.03	InChI=1S/C21H28BrN5O4/c1-13-18(19-16(30-5)11-15(22)12-17(19)31-6)20-23-14(2)24-21(27(20)25-13)26(7-9-28-3)8-10-29-4/h11-12H,7-10H2,1-6H3
InChIKey	InChI	1.03	HRAPPNKLKGTORN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	44517108

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.