2OL

1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol

Created:	2013-12-17
Last modified:	2014-02-12

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2 entries where 2OL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	16

2D diagram of 2OL

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Chemical Component Summary
Name	1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol
Systematic Name (OpenEye OEToolkits)	1-[2-[3-(2-azanylpyrimidin-4-yl)-2-(2-methoxyethylamino)benzimidazol-5-yl]ethynyl]cyclohexan-1-ol
Formula	C₂₂ H₂₆ N₆ O₂
Molecular Weight	406.481
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC4(C#Cc1ccc2nc(NCCOC)n(c2c1)c3nc(ncc3)N)CCCCC4
SMILES	CACTVS	3.385	COCCNc1nc2ccc(cc2n1c3ccnc(N)n3)C#CC4(O)CCCCC4
SMILES	OpenEye OEToolkits	1.7.6	COCCNc1nc2ccc(cc2n1c3ccnc(n3)N)C#CC4(CCCCC4)O
Canonical SMILES	CACTVS	3.385	COCCNc1nc2ccc(cc2n1c3ccnc(N)n3)C#CC4(O)CCCCC4
Canonical SMILES	OpenEye OEToolkits	1.7.6	COCCNc1nc2ccc(cc2n1c3ccnc(n3)N)C#CC4(CCCCC4)O
InChI	InChI	1.03	InChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27)
InChIKey	InChI	1.03	RZXMIHOUHYSGJO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3128042
PubChem	68181954
ChEMBL	CHEMBL3128042

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