Metabolite N-desmethyl vandetanib

Name

N-desmethyl vandetanib

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

K4I43R5TNP

CAS number

Not Available

Weight

Average: 461.327
Monoisotopic: 460.09101682

Chemical Formula

C₂₁H₂₂BrFN₄O₂

InChI Key

HTCPERSEGREUFC-UHFFFAOYSA-N

InChI

InChI=1S/C21H22BrFN4O2/c1-28-19-9-15-18(10-20(19)29-11-13-4-6-24-7-5-13)25-12-26-21(15)27-17-3-2-14(22)8-16(17)23/h2-3,8-10,12-13,24H,4-7,11H2,1H3,(H,25,26,27)

IUPAC Name

N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(piperidin-4-yl)methoxy]quinazolin-4-amine

SMILES

COC1=C(OCC2CCNCC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1

Reactions

Vandetanib

N-desmethyl vandetanib

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-9165700000-ca35b0b730bf6983769c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000200000-9489e2da6b3af4ff1fc1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0100900000-c090b91f7f4efb739b1a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0000900000-f8de895d1c8a124daba3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0bvi-5006900000-8f33d13aced362411c2d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000y-9601300000-be50604153ab5fe176d2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-87ca079aae29095bc667

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	203.7773371	predicted	DarkChem Lite v0.1.0
[M-H]-	193.49315	predicted	DeepCCS 1.0 (2019)
[M+H]+	202.8924371	predicted	DarkChem Lite v0.1.0
[M+H]+	195.85115	predicted	DeepCCS 1.0 (2019)
[M+Na]+	202.8097371	predicted	DarkChem Lite v0.1.0
[M+Na]+	202.67802	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060835
ChemSpider: 4486210
BindingDB: 4675
ZINC: ZINC000008582008

Predicted Properties

Property	Value	Source
Water Solubility	0.00517 mg/mL	ALOGPS
logP	4.31	ALOGPS
logP	4.16	Chemaxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.35	Chemaxon
pKa (Strongest Basic)	10.35	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	68.3 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	113.34 m³·mol^-1	Chemaxon
Polarizability	44.59 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 N-desmethyl vandetanib

Structure for N-desmethyl vandetanib

Collision Cross Sections (CCS)