X20

tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate

Created:	2013-09-05
Last modified:	2013-12-04

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1 entries where X20 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	21

2D diagram of X20

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Chemical Component Summary
Name	tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
Systematic Name (OpenEye OEToolkits)	tert-butyl 6-[[2-chloranyl-4-(dimethylcarbamoyl)phenyl]amino]-2-(1,3-oxazol-5-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
Formula	C₂₄ H₂₄ Cl N₅ O₄
Molecular Weight	481.931
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N(C)C)c1ccc(c(Cl)c1)Nc4ncc3c(n(c(c2ocnc2)c3)C(=O)OC(C)(C)C)c4
SMILES	CACTVS	3.385	CN(C)C(=O)c1ccc(Nc2cc3n(C(=O)OC(C)(C)C)c(cc3cn2)c4ocnc4)c(Cl)c1
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cnco3)Nc4ccc(cc4Cl)C(=O)N(C)C
Canonical SMILES	CACTVS	3.385	CN(C)C(=O)c1ccc(Nc2cc3n(C(=O)OC(C)(C)C)c(cc3cn2)c4ocnc4)c(Cl)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cnco3)Nc4ccc(cc4Cl)C(=O)N(C)C
InChI	InChI	1.03	InChI=1S/C24H24ClN5O4/c1-24(2,3)34-23(32)30-18-10-21(27-11-15(18)9-19(30)20-12-26-13-33-20)28-17-7-6-14(8-16(17)25)22(31)29(4)5/h6-13H,1-5H3,(H,27,28)
InChIKey	InChI	1.03	VGVIWBCNXYVLQY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3109940
PubChem	66548104
ChEMBL	CHEMBL3109940

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