3Q3

(2S)-4-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-N-phenylmorpholine-2-carboxamide

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

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1 entries where 3Q3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	58
Aromatic Bond Count	23

2D diagram of 3Q3

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Chemical Component Summary
Name	(2S)-4-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-N-phenylmorpholine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	(2S,4R)-4-[2-azanyl-6-(3-azanyl-2H-indazol-6-yl)pyrimidin-4-yl]-N-phenyl-morpholine-2-carboxamide
Formula	C₂₂ H₂₂ N₈ O₂
Molecular Weight	430.462
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccccc1)C5OCCN(c4nc(nc(c3ccc2c(N)nnc2c3)c4)N)C5
SMILES	CACTVS	3.370	Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3)N4CCO[CH](C4)C(=O)Nc5ccccc5
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)NC(=O)C2CN(CCO2)c3cc(nc(n3)N)c4ccc5c(c4)n[nH]c5N
Canonical SMILES	CACTVS	3.370	Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3)N4CCO[C@@H](C4)C(=O)Nc5ccccc5
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)NC(=O)[C@@H]2C[N@@](CCO2)c3cc(nc(n3)N)c4ccc5c(c4)n[nH]c5N
InChI	InChI	1.03	InChI=1S/C22H22N8O2/c23-20-15-7-6-13(10-17(15)28-29-20)16-11-19(27-22(24)26-16)30-8-9-32-18(12-30)21(31)25-14-4-2-1-3-5-14/h1-7,10-11,18H,8-9,12H2,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t18-/m0/s1
InChIKey	InChI	1.03	NCSQDKMOKNQGSG-SFHVURJKSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1614774
PubChem	50909914
ChEMBL	CHEMBL1614774

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