Q3B

1-[3-[5-(7-aminothiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-tetrahydrofuran-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea

Created:	2015-03-08
Last modified:	2015-05-13

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1 entries where Q3B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	1
Bond Count	70
Aromatic Bond Count	27

2D diagram of Q3B

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Chemical Component Summary
Name	1-[3-[5-(7-aminothiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-tetrahydrofuran-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea
Systematic Name (OpenEye OEToolkits)	1-[3-[5-(7-azanyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea
Formula	C₂₇ H₂₆ N₈ O₃ S
Molecular Weight	542.612
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(NC(=O)Nc2cccc(c2)c3ncn(C[CH]4CCCO4)c3c5sc6ncnc(N)c6n5)cc1
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc(cc1)NC(=O)Nc2cccc(c2)c3c(n(cn3)CC4CCCO4)c5nc6c(ncnc6s5)N
Canonical SMILES	CACTVS	3.385	COc1ccc(NC(=O)Nc2cccc(c2)c3ncn(C[C@@H]4CCCO4)c3c5sc6ncnc(N)c6n5)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.6	COc1ccc(cc1)NC(=O)Nc2cccc(c2)c3c(n(cn3)C[C@@H]4CCCO4)c5nc6c(ncnc6s5)N
InChI	InChI	1.03	InChI=1S/C27H26N8O3S/c1-37-19-9-7-17(8-10-19)32-27(36)33-18-5-2-4-16(12-18)21-23(35(15-31-21)13-20-6-3-11-38-20)26-34-22-24(28)29-14-30-25(22)39-26/h2,4-5,7-10,12,14-15,20H,3,6,11,13H2,1H3,(H2,28,29,30)(H2,32,33,36)/t20-/m0/s1
InChIKey	InChI	1.03	ABVBWRLOEHXZBY-FQEVSTJZSA-N

Related Resource References

Resource Name	Reference
PubChem	91754977

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