Metabolite M42.2 imatinib

Name

M42.2 imatinib

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 425.448
Monoisotopic: 425.148789492

Chemical Formula

C₂₄H₁₉N₅O₃

InChI Key

KZCFHPROJPFJQE-UHFFFAOYSA-N

InChI

InChI=1S/C24H19N5O3/c1-15-4-9-19(27-22(30)16-5-7-17(8-6-16)23(31)32)13-21(15)29-24-26-12-10-20(28-24)18-3-2-11-25-14-18/h2-14H,1H3,(H,27,30)(H,31,32)(H,26,28,29)

IUPAC Name

4-[(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)carbamoyl]benzoic acid

SMILES

CC1=C(NC2=NC=CC(=N2)C2=CN=CC=C2)C=C(NC(=O)C2=CC=C(C=C2)C(O)=O)C=C1

Reactions

Imatinib

Deaminated imatinib and M42.2 imatinib

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0200900000-130861402d3518edc730
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00e9-0039800000-672c6db6a84c23928a3f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0600900000-cbf2708b33e29a66ee0d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0089-0029200000-1f432ddacf8c3120adca
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0912300000-b513b035b14fdf08ad92
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pdi-3639000000-407740f9455ca68ae83f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	200.37817	predicted	DeepCCS 1.0 (2019)
[M+H]+	202.77373	predicted	DeepCCS 1.0 (2019)
[M+Na]+	208.68626	predicted	DeepCCS 1.0 (2019)

External Links

ChEMBL: CHEMBL4648988

Predicted Properties

Property	Value	Source
logP	3.46	Chemaxon
pKa (Strongest Acidic)	3.59	Chemaxon
pKa (Strongest Basic)	4.37	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	117.1 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	121.59 m³·mol^-1	Chemaxon
Polarizability	44.31 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite M42.2 imatinib

Structure for M42.2 imatinib

Collision Cross Sections (CCS)