Metabolite AP32960

Name

AP32960

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

MRBXRYTXQWBQSS-UHFFFAOYSA-N

InChI

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

IUPAC Name

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

SMILES

CNCCN(C)C1=CC(OC)=C(NC2=NC=C(C(=O)OC(C)C)C(=N2)C2=CN(C)C3=C2C=CC=C3)C=C1NC(=O)C=C

Reactions

Mobocertinib

AP32960

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-044i-0000390000-e24975b96d8af8f6ebae
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-024i-0000960000-28d3c717262f7e431f84
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05nr-0000920000-98b489b367a9f7589168
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ufr-0000910000-4e227cf741f1664eafc2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1000910000-b8bf0e682bc6b5c12add
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zor-2000920000-3e2bd05c225254685525

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	230.1267	predicted	DeepCCS 1.0 (2019)
[M+H]+	232.30794	predicted	DeepCCS 1.0 (2019)
[M+Na]+	238.16705	predicted	DeepCCS 1.0 (2019)

External Links

BindingDB: 368426

Predicted Properties

Property	Value	Source
Water Solubility	0.0105 mg/mL	ALOGPS
logP	4.34	ALOGPS
logP	4.88	Chemaxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.79	Chemaxon
pKa (Strongest Basic)	9.6	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	122.64 Å²	Chemaxon
Rotatable Bond Count	13	Chemaxon
Refractivity	166.22 m³·mol^-1	Chemaxon
Polarizability	62.44 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 AP32960

Structure for AP32960

Collision Cross Sections (CCS)