IBD

2-amino-4-{2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

Created:	2010-08-31
Last modified:	2011-06-04

Find Related PDB Entry
2 entries where IBD 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	56
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	17

2D diagram of IBD

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-amino-4-{2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
Systematic Name (OpenEye OEToolkits)	2-azanyl-4-[2,4-dichloro-5-(2-diethylaminoethyloxy)phenyl]-N-ethyl-thieno[2,3-d]pyrimidine-6-carboxamide
Formula	C₂₁ H₂₅ Cl₂ N₅ O₂ S
Molecular Weight	482.427
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3c(OCCN(CC)CC)cc(c1nc(nc2sc(cc12)C(=O)NCC)N)c(Cl)c3
SMILES	CACTVS	3.370	CCNC(=O)c1sc2nc(N)nc(c3cc(OCCN(CC)CC)c(Cl)cc3Cl)c2c1
SMILES	OpenEye OEToolkits	1.7.0	CCNC(=O)c1cc2c(nc(nc2s1)N)c3cc(c(cc3Cl)Cl)OCCN(CC)CC
Canonical SMILES	CACTVS	3.370	CCNC(=O)c1sc2nc(N)nc(c3cc(OCCN(CC)CC)c(Cl)cc3Cl)c2c1
Canonical SMILES	OpenEye OEToolkits	1.7.0	CCNC(=O)c1cc2c(nc(nc2s1)N)c3cc(c(cc3Cl)Cl)OCCN(CC)CC
InChI	InChI	1.03	InChI=1S/C21H25Cl2N5O2S/c1-4-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28(5-2)6-3/h9-11H,4-8H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKey	InChI	1.03	KQRDVNUCOWRFLN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL549749
PubChem	44220300
ChEMBL	CHEMBL549749

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.