3Q0

6-(3-amino-2H-indazol-6-yl)-N~4~-ethylpyrimidine-2,4-diamine

Created:	2011-01-18
Last modified:	2011-06-04

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1 entries where 3Q0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	17

2D diagram of 3Q0

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Chemical Component Summary
Name	6-(3-amino-2H-indazol-6-yl)-N~4~-ethylpyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)	6-(3-azanyl-2H-indazol-6-yl)-N4-ethyl-pyrimidine-2,4-diamine
Formula	C₁₃ H₁₅ N₇
Molecular Weight	269.305
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c2cc(ccc2c(N)n1)c3nc(nc(NCC)c3)N
SMILES	CACTVS	3.370	CCNc1cc(nc(N)n1)c2ccc3c(N)[nH]nc3c2
SMILES	OpenEye OEToolkits	1.7.0	CCNc1cc(nc(n1)N)c2ccc3c(c2)n[nH]c3N
Canonical SMILES	CACTVS	3.370	CCNc1cc(nc(N)n1)c2ccc3c(N)[nH]nc3c2
Canonical SMILES	OpenEye OEToolkits	1.7.0	CCNc1cc(nc(n1)N)c2ccc3c(c2)n[nH]c3N
InChI	InChI	1.03	InChI=1S/C13H15N7/c1-2-16-11-6-9(17-13(15)18-11)7-3-4-8-10(5-7)19-20-12(8)14/h3-6H,2H2,1H3,(H3,14,19,20)(H3,15,16,17,18)
InChIKey	InChI	1.03	RIXHCYHQTKRWDU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	46214652
ChEMBL	CHEMBL1614771

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