XNN

N~8~-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]hept-2-yl)-N~4~-[2-(methylsulfanyl)phenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine

Created:	2011-01-12
Last modified:	2011-06-04

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1 entries where XNN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	62
Aromatic Bond Count	17

2D diagram of XNN

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Chemical Component Summary
Name	N~8~-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]hept-2-yl)-N~4~-[2-(methylsulfanyl)phenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine
Systematic Name (OpenEye OEToolkits)	N4-(cyclopropylmethyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-N8-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
Formula	C₂₂ H₂₆ N₈ S
Molecular Weight	434.56
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c(nc1c(ncnc1c2Nc3ccccc3SC)NCC4CC4)N6CC5(CNC5)C6
SMILES	CACTVS	3.370	CSc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CC6(CNC6)C5
SMILES	OpenEye OEToolkits	1.7.0	CSc1ccccc1Nc2c3c(c(ncn3)NCC4CC4)nc(n2)N5CC6(C5)CNC6
Canonical SMILES	CACTVS	3.370	CSc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CC6(CNC6)C5
Canonical SMILES	OpenEye OEToolkits	1.7.0	CSc1ccccc1Nc2c3c(c(ncn3)NCC4CC4)nc(n2)N5CC6(C5)CNC6
InChI	InChI	1.03	InChI=1S/C22H26N8S/c1-31-16-5-3-2-4-15(16)27-20-17-18(19(26-13-25-17)24-8-14-6-7-14)28-21(29-20)30-11-22(12-30)9-23-10-22/h2-5,13-14,23H,6-12H2,1H3,(H,24,25,26)(H,27,28,29)
InChIKey	InChI	1.03	HWRXWXISYHCNJM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2017253
PubChem	53494876
ChEMBL	CHEMBL2017253

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.