D09

5-[(1E)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine

Created:	2008-08-08
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where D09 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	38
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	16

2D diagram of D09

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	5-[(1E)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)	5-[(E)-2-(2-methoxyphenyl)prop-1-enyl]furo[2,3-d]pyrimidine-2,4-diamine
Formula	C₁₆ H₁₆ N₄ O₂
Molecular Weight	296.324
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)C)N
SMILES	CACTVS	3.370	COc1ccccc1C(C)=Cc2coc3nc(N)nc(N)c23
SMILES	OpenEye OEToolkits	1.7.0	CC(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC
Canonical SMILES	CACTVS	3.370	COc1ccccc1\C(C)=C\c2coc3nc(N)nc(N)c23
Canonical SMILES	OpenEye OEToolkits	1.7.0	C/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3OC
InChI	InChI	1.03	InChI=1S/C16H16N4O2/c1-9(11-5-3-4-6-12(11)21-2)7-10-8-22-15-13(10)14(17)19-16(18)20-15/h3-8H,1-2H3,(H4,17,18,19,20)/b9-7+
InChIKey	InChI	1.03	JXICVPBZQSPDOK-VQHVLOKHSA-N

Related Resource References

Resource Name	Reference
PubChem	6477203
ChEMBL	CHEMBL610181

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.