3Q5

tert-butyl {(3R,6S)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl}carbamate

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

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1 entries where 3Q5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	2
Bond Count	65
Aromatic Bond Count	17

2D diagram of 3Q5

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Chemical Component Summary
Name	tert-butyl {(3R,6S)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl}carbamate
Systematic Name (OpenEye OEToolkits)	tert-butyl N-[(1R,3R,6S)-1-[2-azanyl-6-(3-azanyl-2H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-piperidin-3-yl]carbamate
Formula	C₂₂ H₃₀ N₈ O₂
Molecular Weight	438.526
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC(C)(C)C)NC4CCC(N(c3nc(nc(c1ccc2c(N)nnc2c1)c3)N)C4)C
SMILES	CACTVS	3.370	C[CH]1CC[CH](CN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)NC(=O)OC(C)(C)C
SMILES	OpenEye OEToolkits	1.7.0	CC1CCC(CN1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)NC(=O)OC(C)(C)C
Canonical SMILES	CACTVS	3.370	C[C@H]1CC[C@H](CN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)NC(=O)OC(C)(C)C
Canonical SMILES	OpenEye OEToolkits	1.7.0	C[C@H]1CC[C@H](C[N@]1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)NC(=O)OC(C)(C)C
InChI	InChI	1.03	InChI=1S/C22H30N8O2/c1-12-5-7-14(25-21(31)32-22(2,3)4)11-30(12)18-10-16(26-20(24)27-18)13-6-8-15-17(9-13)28-29-19(15)23/h6,8-10,12,14H,5,7,11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14+/m0/s1
InChIKey	InChI	1.03	GAMJJHMLLXIWRZ-GXTWGEPZSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1614776
PubChem	50909916
ChEMBL	CHEMBL1614776

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