5NW

N2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine

Created:	2015-10-30
Last modified:	2016-04-20

Find Related PDB Entry
1 entries where 5NW 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	58
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	22

2D diagram of 5NW

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine
Systematic Name (OpenEye OEToolkits)	~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
Formula	C₂₃ H₂₇ N₇ O
Molecular Weight	417.507
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cc(ccc1Nc2ncc3ccnc(NCC(C)(C)C)c3n2)c4cnn(C)c4
SMILES	OpenEye OEToolkits	2.0.4	CC(C)(C)CNc1c2c(ccn1)cnc(n2)Nc3ccc(cc3OC)c4cnn(c4)C
Canonical SMILES	CACTVS	3.385	COc1cc(ccc1Nc2ncc3ccnc(NCC(C)(C)C)c3n2)c4cnn(C)c4
Canonical SMILES	OpenEye OEToolkits	2.0.4	CC(C)(C)CNc1c2c(ccn1)cnc(n2)Nc3ccc(cc3OC)c4cnn(c4)C
InChI	InChI	1.03	InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)
InChIKey	InChI	1.03	WSTCEYSBWKYEDE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3809252
PubChem	73387064
ChEMBL	CHEMBL3809252

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.