Metabolite N-Desmethylimatinib

Name
N-Desmethylimatinib
Description
Not Available
Structure
Synonyms
N-Desmethyl imatinib / Norimatinib
External IDs
CGP 74588 / CGP-74588 / CGP74588 / STI-509-00 / STI-50900
UNII
6GOH0N63QD
CAS number
404844-02-6
Weight
Average: 479.5762
Monoisotopic: 479.243358585
Chemical Formula
C28H29N7O
InChI Key
BQQYXPHRXIZMDM-UHFFFAOYSA-N
InChI
InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)
IUPAC Name
N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide
SMILES
CC1=C(NC2=NC(=CC=N2)C2=CC=CN=C2)C=C(NC(=O)C2=CC=C(CN3CCNCC3)C=C2)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0f9f-9364300000-17e27cc3c2e4a0cb7501
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0010900000-5dc6e1744f284c273771
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0001900000-f06bf0a99a00eb7489d4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0002900000-74ce5b5b5604cfa8b426
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0102900000-9105cbadc75a1e21d1ad
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-0511900000-e25a4e99033f0cd9cf62
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-2223900000-487a36d0771f9635c111
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-256.2602689
predicted
DarkChem Lite v0.1.0
[M-H]-258.1885689
predicted
DarkChem Lite v0.1.0
[M-H]-257.0548689
predicted
DarkChem Lite v0.1.0
[M-H]-209.11006
predicted
DeepCCS 1.0 (2019)
[M+H]+256.7043689
predicted
DarkChem Lite v0.1.0
[M+H]+257.2515689
predicted
DarkChem Lite v0.1.0
[M+H]+257.8925689
predicted
DarkChem Lite v0.1.0
[M+H]+211.5056
predicted
DeepCCS 1.0 (2019)
[M+Na]+256.3369689
predicted
DarkChem Lite v0.1.0
[M+Na]+258.1897689
predicted
DarkChem Lite v0.1.0
[M+Na]+256.7718689
predicted
DarkChem Lite v0.1.0
[M+Na]+217.41815
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013862
ChemSpider
8045428
BindingDB
50434582
ChEMBL
CHEMBL3040018
ZINC
ZINC000021981222
Predicted Properties
PropertyValueSource
Water Solubility0.00665 mg/mLALOGPS
logP3.16ALOGPS
logP3.99Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)12.69Chemaxon
pKa (Strongest Basic)9.23Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area95.07 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity143.63 m3·mol-1Chemaxon
Polarizability53.39 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon