HWW

3-[[6-~{tert}-butyl-2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile

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

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1 entries where HWW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	0
Bond Count	60
Aromatic Bond Count	10

2D diagram of HWW

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Chemical Component Summary
Name	3-[[6-~{tert}-butyl-2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
Systematic Name (OpenEye OEToolkits)	3-[[6-~{tert}-butyl-2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
Formula	C₂₀ H₃₂ N₆ S
Molecular Weight	388.573
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN(C)CCCN(C)c1nc2cc(sc2c(n1)N(C)CCC#N)C(C)(C)C
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)CCCN(C)C)N(C)CCC#N
Canonical SMILES	CACTVS	3.385	CN(C)CCCN(C)c1nc2cc(sc2c(n1)N(C)CCC#N)C(C)(C)C
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)CCCN(C)C)N(C)CCC#N
InChI	InChI	1.03	InChI=1S/C20H32N6S/c1-20(2,3)16-14-15-17(27-16)18(25(6)12-8-10-21)23-19(22-15)26(7)13-9-11-24(4)5/h14H,8-9,11-13H2,1-7H3
InChIKey	InChI	1.03	IEVFUBDHAUXBHH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	146027024

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.