2XJ

1-(5-(4-(((2,6-diaminopyrimidin-4-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)-2-methylpropan-2-ol

Created:	2014-04-08
Last modified:	2021-03-13

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1 entries where 2XJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	0
Bond Count	63
Aromatic Bond Count	17

2D diagram of 2XJ

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Chemical Component Summary
Name	1-(5-(4-(((2,6-diaminopyrimidin-4-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)-2-methylpropan-2-ol
Synonyms	1-[5-(4-{[(2,6-diaminopyrimidin-4-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol
Systematic Name (OpenEye OEToolkits)	1-[5-[4-[[2,6-bis(azanyl)pyrimidin-4-yl]sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxy-phenoxy]-2-methyl-propan-2-ol
Formula	C₂₂ H₂₉ N₅ O₃ S₂
Molecular Weight	475.627
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c(sc1c2cc(OCC(O)(C)C)c(OC)cc2)CCC)CSc3nc(nc(N)c3)N
SMILES	CACTVS	3.385	CCCc1sc(nc1CSc2cc(N)nc(N)n2)c3ccc(OC)c(OCC(C)(C)O)c3
SMILES	OpenEye OEToolkits	1.7.6	CCCc1c(nc(s1)c2ccc(c(c2)OCC(C)(C)O)OC)CSc3cc(nc(n3)N)N
Canonical SMILES	CACTVS	3.385	CCCc1sc(nc1CSc2cc(N)nc(N)n2)c3ccc(OC)c(OCC(C)(C)O)c3
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCc1c(nc(s1)c2ccc(c(c2)OCC(C)(C)O)OC)CSc3cc(nc(n3)N)N
InChI	InChI	1.03	InChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-19-10-18(23)26-21(24)27-19)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27)
InChIKey	InChI	1.03	VSEGZQPURWAQMY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	86223070
ChEMBL	CHEMBL3358092

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