86C

4-[5-(2-chloro-6-fluoroanilino)-6-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide

Created:	2021-09-08
Last modified:	2021-11-03

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1 entries where 86C is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	21

2D diagram of 86C

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Chemical Component Summary
Name	4-[5-(2-chloro-6-fluoroanilino)-6-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide
Systematic Name (OpenEye OEToolkits)	4-[5-[(2-chloranyl-6-fluoranyl-phenyl)amino]-6-methyl-pyrazolo[3,4-b]pyridin-1-yl]-~{N}-(oxetan-3-yl)thiophene-2-carboxamide
Formula	C₂₁ H₁₇ Cl F N₅ O₂ S
Molecular Weight	457.908
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC3COC3)c2nc1C
SMILES	CACTVS	3.385	Cc1nc2n(ncc2cc1Nc3c(F)cccc3Cl)c4csc(c4)C(=O)NC5COC5
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc2cnn(c2n1)c3cc(sc3)C(=O)NC4COC4)Nc5c(cccc5Cl)F
Canonical SMILES	CACTVS	3.385	Cc1nc2n(ncc2cc1Nc3c(F)cccc3Cl)c4csc(c4)C(=O)NC5COC5
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc2cnn(c2n1)c3cc(sc3)C(=O)NC4COC4)Nc5c(cccc5Cl)F
InChI	InChI	1.03	InChI=1S/C21H17ClFN5O2S/c1-11-17(27-19-15(22)3-2-4-16(19)23)5-12-7-24-28(20(12)25-11)14-6-18(31-10-14)21(29)26-13-8-30-9-13/h2-7,10,13,27H,8-9H2,1H3,(H,26,29)
InChIKey	InChI	1.03	KDMADGZAPDHVHE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4845770
PubChem	156155310
ChEMBL	CHEMBL4845770

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.