Metabolite Tepotinib M508 metabolite

Name
Tepotinib M508 metabolite
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 508.582
Monoisotopic: 508.222288786
Chemical Formula
C29H28N6O3
InChI Key
IJWTZDCIPHTRAS-UHFFFAOYSA-N
InChI
InChI=1S/C29H28N6O3/c1-35(37)12-10-21(11-13-35)20-38-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-34-28(36)9-8-27(33-34)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3
IUPAC Name
4-({[2-(3-{[3-(3-cyanophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]methyl}phenyl)pyrimidin-5-yl]oxy}methyl)-1-methylpiperidin-1-ium-1-olate
SMILES
C[N+]1([O-])CCC(COC2=CN=C(N=C2)C2=CC(CN3N=C(C=CC3=O)C3=CC(=CC=C3)C#N)=CC=C2)CC1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-218.90744
predicted
DeepCCS 1.0 (2019)
[M+H]+221.30301
predicted
DeepCCS 1.0 (2019)
[M+Na]+227.21555
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP3.43Chemaxon
pKa (Strongest Basic)4.29Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area114.53 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity156.79 m3·mol-1Chemaxon
Polarizability55.16 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon