3Q4

(3S,6R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide

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

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1 entries where 3Q4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	2
Bond Count	63
Aromatic Bond Count	23

2D diagram of 3Q4

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Chemical Component Summary
Name	(3S,6R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)	(1S,3S,6R)-1-[2-azanyl-6-(3-azanyl-2H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-phenyl-piperidine-3-carboxamide
Formula	C₂₄ H₂₆ N₈ O
Molecular Weight	442.516
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccccc1)C5CCC(N(c4nc(nc(c2ccc3c(N)nnc3c2)c4)N)C5)C
SMILES	CACTVS	3.370	C[CH]1CC[CH](CN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)C(=O)Nc5ccccc5
SMILES	OpenEye OEToolkits	1.7.0	CC1CCC(CN1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)C(=O)Nc5ccccc5
Canonical SMILES	CACTVS	3.370	C[C@@H]1CC[C@@H](CN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)C(=O)Nc5ccccc5
Canonical SMILES	OpenEye OEToolkits	1.7.0	C[C@@H]1CC[C@@H](C[N@@]1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)C(=O)Nc5ccccc5
InChI	InChI	1.03	InChI=1S/C24H26N8O/c1-14-7-8-16(23(33)27-17-5-3-2-4-6-17)13-32(14)21-12-19(28-24(26)29-21)15-9-10-18-20(11-15)30-31-22(18)25/h2-6,9-12,14,16H,7-8,13H2,1H3,(H,27,33)(H3,25,30,31)(H2,26,28,29)/t14-,16+/m1/s1
InChIKey	InChI	1.03	TXXYVBLFLGPQOR-ZBFHGGJFSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1614775
PubChem	50909915
ChEMBL	CHEMBL1614775

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