HXW

2-[(2~{S})-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydropyrrol-2-yl]ethanenitrile

Created:	2019-01-02
Last modified:	2020-05-06

Find Related PDB Entry
1 entries where HXW 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	50
Chiral Atom Count	1
Bond Count	53
Aromatic Bond Count	10

2D diagram of HXW

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[(2~{S})-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydropyrrol-2-yl]ethanenitrile
Systematic Name (OpenEye OEToolkits)	2-[(2~{S})-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydropyrrol-2-yl]ethanenitrile
Formula	C₁₉ H₂₄ N₆ S
Molecular Weight	368.499
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CC[CH]4CC#N
SMILES	OpenEye OEToolkits	2.0.6	CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CCC4CC#N
Canonical SMILES	CACTVS	3.385	CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CC[C@H]4CC#N
Canonical SMILES	OpenEye OEToolkits	2.0.6	CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CC[C@H]4CC#N
InChI	InChI	1.03	InChI=1S/C19H24N6S/c1-23-11-6-14(7-12-23)24(2)19-21-16-8-13-26-17(16)18(22-19)25-10-3-4-15(25)5-9-20/h3,8,10,13-15H,4-7,11-12H2,1-2H3/t15-/m0/s1
InChIKey	InChI	1.03	ZMXVLDNFPUUWQK-HNNXBMFYSA-N

Related Resource References

Resource Name	Reference
PubChem	146035896

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.