Metabolite Trametinib M1 metabolite

Name
Trametinib M1 metabolite
Description
Not Available
Structure
3D
Similar Structures
Synonyms
GSK1790627
UNII
5WO96J6LES
CAS number
871701-87-0
Weight
Average: 573.367
Monoisotopic: 573.06731
Chemical Formula
C24H21FIN5O3
InChI Key
JHOKCEWWVHBOFH-UHFFFAOYSA-N
InChI
InChI=1S/C24H21FIN5O3/c1-12-20-19(21(29(2)22(12)32)28-18-9-6-13(26)10-17(18)25)23(33)31(15-7-8-15)24(34)30(20)16-5-3-4-14(27)11-16/h3-6,9-11,15,28H,7-8,27H2,1-2H3
IUPAC Name
1-(3-aminophenyl)-3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-1H,2H,3H,4H,6H,7H-pyrido[4,3-d]pyrimidine-2,4,7-trione
SMILES
CN1C(=O)C(C)=C2N(C(=O)N(C3CC3)C(=O)C2=C1NC1=CC=C(I)C=C1F)C1=CC(N)=CC=C1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
ChemSpider
52083319
Predicted Properties
PropertyValueSource
logP3.12Chemaxon
pKa (Strongest Acidic)12.61Chemaxon
pKa (Strongest Basic)3.62Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area98.98 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity146.22 m3·mol-1Chemaxon
Polarizability50.95 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon