compound R-16 [PMID: 21967808]   Click here for help

GtoPdb Ligand ID: 8213

Compound class: Synthetic organic
Comment: Compound R-16 is reported in [1], a study to improve oral availability of 2,4-diaminopyrimidine c-Met (hepatocyte growth factor receptor) inhibitors.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 5
Rotatable bonds 9
Topological polar surface area 140.38
Molecular weight 594.23
XLogP 4.59
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CNC(=O)c1cccc(c1Nc1nc(ncc1Cl)Nc1ccc2c(c1)NC(=O)C(CC2(C)C)NC(=O)N1CCCC1)F
Isomeric SMILES CNC(=O)c1cccc(c1Nc1nc(ncc1Cl)Nc1ccc2c(c1)NC(=O)[C@@H](CC2(C)C)NC(=O)N1CCCC1)F
InChI InChI=1S/C29H32ClFN8O3/c1-29(2)14-22(36-28(42)39-11-4-5-12-39)26(41)35-21-13-16(9-10-18(21)29)34-27-33-15-19(30)24(38-27)37-23-17(25(40)32-3)7-6-8-20(23)31/h6-10,13,15,22H,4-5,11-12,14H2,1-3H3,(H,32,40)(H,35,41)(H,36,42)(H2,33,34,37,38)/t22-/m1/s1
InChI Key HGSNUBHWAMMKIR-JOCHJYFZSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
N-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide
Database Links Click here for help
ChEMBL Ligand CHEMBL1939491
GtoPdb PubChem SID 249565893
PubChem CID 56597775
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