Metabolite APG050 imatinib

Name

APG050 imatinib

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 507.598
Monoisotopic: 507.238273202

Chemical Formula

C₂₉H₂₉N₇O₂

InChI Key

RKNYOADEOUUIAZ-UHFFFAOYSA-N

InChI

InChI=1S/C29H29N7O2/c1-20-5-10-24(16-26(20)34-29-31-13-11-25(33-29)23-4-3-12-30-17-23)32-28(38)22-8-6-21(7-9-22)18-36-15-14-35(2)27(37)19-36/h3-13,16-17H,14-15,18-19H2,1-2H3,(H,32,38)(H,31,33,34)

IUPAC Name

4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide

SMILES

CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1=O

Reactions

Imatinib

APG050 imatinib

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0040090000-64a16840e05a8c1b8684
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dj-6900020000-61cff6c207239b3e6c35
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-0001950000-043334c39bdb8a16e910
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0550-0012920000-468e24e8672179786852
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01b9-0913420000-da01a8642760a1096665
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1201900000-e8a6fe0b3bb963bcbb29

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	216.10829	predicted	DeepCCS 1.0 (2019)
[M+H]+	218.50386	predicted	DeepCCS 1.0 (2019)
[M+Na]+	224.4164	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8486875
ChEMBL: CHEMBL2386593
ZINC: ZINC000038485327

Predicted Properties

Property	Value	Source
logP	3.48	Chemaxon
pKa (Strongest Acidic)	12.69	Chemaxon
pKa (Strongest Basic)	6.03	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	103.35 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	148.61 m³·mol^-1	Chemaxon
Polarizability	55.72 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

Metabolite APG050 imatinib

Structure for APG050 imatinib

Collision Cross Sections (CCS)