5QS

1-[[4-(cyclopropylmethyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]pyrimidin-2-yl]amino]-2-methyl-propan-2-ol

Created:	2015-11-11
Last modified:	2016-11-16

Find Related PDB Entry
1 entries where 5QS 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	54
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	18

2D diagram of 5QS

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-[[4-(cyclopropylmethyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]pyrimidin-2-yl]amino]-2-methyl-propan-2-ol
Systematic Name (OpenEye OEToolkits)	1-[[4-(cyclopropylmethyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]pyrimidin-2-yl]amino]-2-methyl-propan-2-ol
Formula	C₂₁ H₂₅ N₇ O
Molecular Weight	391.47
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)(O)CNc1ncc(c(CC2CC2)n1)c3ccnc(Nc4ccncc4)n3
SMILES	OpenEye OEToolkits	2.0.4	CC(C)(CNc1ncc(c(n1)CC2CC2)c3ccnc(n3)Nc4ccncc4)O
Canonical SMILES	CACTVS	3.385	CC(C)(O)CNc1ncc(c(CC2CC2)n1)c3ccnc(Nc4ccncc4)n3
Canonical SMILES	OpenEye OEToolkits	2.0.4	CC(C)(CNc1ncc(c(n1)CC2CC2)c3ccnc(n3)Nc4ccncc4)O
InChI	InChI	1.03	InChI=1S/C21H25N7O/c1-21(2,29)13-25-19-24-12-16(18(28-19)11-14-3-4-14)17-7-10-23-20(27-17)26-15-5-8-22-9-6-15/h5-10,12,14,29H,3-4,11,13H2,1-2H3,(H,24,25,28)(H,22,23,26,27)
InChIKey	InChI	1.03	XJTIGGCBXFIZJV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3781466
PubChem	67983918
ChEMBL	CHEMBL3781466

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.