Metabolite AP32914

Name

AP32914

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 571.682
Monoisotopic: 571.290702699

Chemical Formula

C₃₁H₃₇N₇O₄

InChI Key

XZYDWQZDBVGQOH-UHFFFAOYSA-N

InChI

InChI=1S/C31H37N7O4/c1-8-28(39)34-24-15-25(27(41-7)16-26(24)38(6)14-13-37(4)5)35-31-33-18-22(30(40)42-19(2)3)29(36-31)21-17-32-23-12-10-9-11-20(21)23/h8-12,15-19,32H,1,13-14H2,2-7H3,(H,34,39)(H,33,35,36)

IUPAC Name

propan-2-yl 2-[(4-{[2-(dimethylamino)ethyl](methyl)amino}-2-methoxy-5-(prop-2-enamido)phenyl)amino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate

SMILES

COC1=C(NC2=NC=C(C(=O)OC(C)C)C(=N2)C2=CNC3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C

Reactions

Mobocertinib

AP32914

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01b9-0000290000-50cc1fcc5a36e644b553
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00yi-1000910000-d46204031dd003d66e15
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1000960000-f963660ed1acff5d6dcd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0avi-1200900000-2196c90feef7e6252cb8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-029i-0000910000-1cbdc027b1ec0ae6f7cb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2000930000-3a873ffe11db6b83edd2

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	232.16463	predicted	DeepCCS 1.0 (2019)
[M+H]+	234.23642	predicted	DeepCCS 1.0 (2019)
[M+Na]+	239.99742	predicted	DeepCCS 1.0 (2019)

External Links

BindingDB: 368396

Predicted Properties

Property	Value	Source
Water Solubility	0.0106 mg/mL	ALOGPS
logP	4.76	ALOGPS
logP	5.04	Chemaxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.77	Chemaxon
pKa (Strongest Basic)	8.87	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	124.71 Å²	Chemaxon
Rotatable Bond Count	13	Chemaxon
Refractivity	166.62 m³·mol^-1	Chemaxon
Polarizability	61.94 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite AP32914

Structure for AP32914

Collision Cross Sections (CCS)