65J

7-ethyl-6-[(3-methoxyphenyl)sulfanyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Created:	2016-01-27
Last modified:	2017-02-01

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1 entries where 65J is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	16

2D diagram of 65J

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Chemical Component Summary
Name	7-ethyl-6-[(3-methoxyphenyl)sulfanyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)	7-ethyl-6-(3-methoxyphenyl)sulfanyl-5-methyl-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Formula	C₁₆ H₁₉ N₅ O S
Molecular Weight	329.42
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12n(CC)c(c(c1c(N)nc(n2)N)C)Sc3cc(ccc3)OC
SMILES	CACTVS	3.385	CCn1c(Sc2cccc(OC)c2)c(C)c3c(N)nc(N)nc13
SMILES	OpenEye OEToolkits	2.0.4	CCn1c2c(c(c1Sc3cccc(c3)OC)C)c(nc(n2)N)N
Canonical SMILES	CACTVS	3.385	CCn1c(Sc2cccc(OC)c2)c(C)c3c(N)nc(N)nc13
Canonical SMILES	OpenEye OEToolkits	2.0.4	CCn1c2c(c(c1Sc3cccc(c3)OC)C)c(nc(n2)N)N
InChI	InChI	1.03	InChI=1S/C16H19N5OS/c1-4-21-14-12(13(17)19-16(18)20-14)9(2)15(21)23-11-7-5-6-10(8-11)22-3/h5-8H,4H2,1-3H3,(H4,17,18,19,20)
InChIKey	InChI	1.03	ULDSMDKWSKBCEI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4227124
PubChem	124080837
ChEMBL	CHEMBL4227124

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.