Metabolite AFN911
- Name
- AFN911
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 511.618
Monoisotopic: 511.269573335 - Chemical Formula
- C29H33N7O2
- InChI Key
- JBSTUPHUZMAVFU-UHFFFAOYSA-N
- InChI
- InChI=1S/C29H33N7O2/c1-35-13-15-36(16-14-35)19-21-4-6-22(7-5-21)28(38)32-25-9-8-24(20-37)27(17-25)34-29-31-12-10-26(33-29)23-3-2-11-30-18-23/h2-12,17-18,24,27,37H,13-16,19-20H2,1H3,(H,32,38)(H,31,33,34)
- IUPAC Name
- N-[4-(hydroxymethyl)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclohexa-1,5-dien-1-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
- SMILES
- CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)C(CO)C=C2)CC1
- Reactions
- Imatinib AFN911
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 268.785258 predictedDarkChem Lite v0.1.0 [M-H]- 215.23886 predictedDeepCCS 1.0 (2019) [M+H]+ 268.218658 predictedDarkChem Lite v0.1.0 [M+H]+ 217.63445 predictedDeepCCS 1.0 (2019) [M+Na]+ 269.159658 predictedDarkChem Lite v0.1.0 [M+Na]+ 223.54695 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013863
- ChemSpider
- 35032774
- ChEBI
- 187019
- Predicted Properties
Property Value Source Water Solubility 0.0533 mg/mL ALOGPS logP 2.43 ALOGPS logP 1.37 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 13.41 Chemaxon pKa (Strongest Basic) 7.86 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 106.51 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 153.12 m3·mol-1 Chemaxon Polarizability 57.23 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon