Metabolite PF-05199265

Name

PF-05199265

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

FSU0C3644U

CAS number

Not Available

Weight

Average: 455.92
Monoisotopic: 455.1524309

Chemical Formula

C₂₃H₂₃ClFN₅O₂

InChI Key

VFBCTMFFOJGSLU-SNAWJCMRSA-N

InChI

InChI=1S/C23H23ClFN5O2/c24-17-11-15(6-7-18(17)25)28-23-16-12-20(21(31)13-19(16)26-14-27-23)29-22(32)5-4-10-30-8-2-1-3-9-30/h4-7,11-14,31H,1-3,8-10H2,(H,29,32)(H,26,27,28)/b5-4+

IUPAC Name

(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-hydroxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide

SMILES

OC1=C(NC(=O)\C=C\CN2CCCCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1

Reactions

Dacomitinib

PF-05199265

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0002900000-1fc5e3cdf80378a2dd07
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0000900000-10b0f2e95afb49cdd194
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fb9-0009300000-5889c8b6610f183f9cee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-3209800000-60bb0d1f58c6bfd1dbc4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4j-9404300000-324c74268ef8fb15db10
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f89-9113200000-22c3550a2e79ffe87be1

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	203.95293	predicted	DeepCCS 1.0 (2019)
[M+H]+	206.31093	predicted	DeepCCS 1.0 (2019)
[M+Na]+	212.61697	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 81367277

Predicted Properties

Property	Value	Source
Water Solubility	0.017 mg/mL	ALOGPS
logP	4.71	ALOGPS
logP	3.27	Chemaxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.79	Chemaxon
pKa (Strongest Basic)	8.61	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	90.38 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	125.43 m³·mol^-1	Chemaxon
Polarizability	46.92 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 PF-05199265

Structure for PF-05199265

Collision Cross Sections (CCS)