3I6

4-((5-BROMO-4-(PROP-2-YN-1-YLAMINO)PYRIMIDIN-2-YL)AMINO)BENZENESULFONAMIDE

Created:	2013-03-26
Last modified:	2014-09-05

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1 entries where 3I6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	1
Bond Count	40
Aromatic Bond Count	12

2D diagram of 3I6

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Chemical Component Summary
Name	4-((5-BROMO-4-(PROP-2-YN-1-YLAMINO)PYRIMIDIN-2-YL)AMINO)BENZENESULFONAMIDE
Systematic Name (OpenEye OEToolkits)	4-[[5-bromanyl-4-[[(2R)-1-oxidanylpropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
Formula	C₁₃ H₁₆ Br N₅ O₃ S
Molecular Weight	402.267
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N)c1ccc(cc1)Nc2nc(c(Br)cn2)NC(C)CO
SMILES	CACTVS	3.385	C[CH](CO)Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)ncc1Br
SMILES	OpenEye OEToolkits	1.9.2	CC(CO)Nc1c(cnc(n1)Nc2ccc(cc2)S(=O)(=O)N)Br
Canonical SMILES	CACTVS	3.385	C[C@H](CO)Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)ncc1Br
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C@H](CO)Nc1c(cnc(n1)Nc2ccc(cc2)S(=O)(=O)N)Br
InChI	InChI	1.03	InChI=1S/C13H16BrN5O3S/c1-8(7-20)17-12-11(14)6-16-13(19-12)18-9-2-4-10(5-3-9)23(15,21)22/h2-6,8,20H,7H2,1H3,(H2,15,21,22)(H2,16,17,18,19)/t8-/m1/s1
InChIKey	InChI	1.03	MJIALGDLOLWBRQ-MRVPVSSYSA-N

Related Resource References

Resource Name	Reference
PubChem	58890996

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