Metabolite AFN911

Name

AFN911

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 511.618
Monoisotopic: 511.269573335

Chemical Formula

C₂₉H₃₃N₇O₂

InChI Key

JBSTUPHUZMAVFU-UHFFFAOYSA-N

InChI

InChI=1S/C29H33N7O2/c1-35-13-15-36(16-14-35)19-21-4-6-22(7-5-21)28(38)32-25-9-8-24(20-37)27(17-25)34-29-31-12-10-26(33-29)23-3-2-11-30-18-23/h2-12,17-18,24,27,37H,13-16,19-20H2,1H3,(H,32,38)(H,31,33,34)

IUPAC Name

N-[4-(hydroxymethyl)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclohexa-1,5-dien-1-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

SMILES

CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)C(CO)C=C2)CC1

Reactions

Imatinib

AFN911

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-030s-4550900000-a183b3890751ee842efe
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0010290000-100cdb26d4448e3ee0da
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0000290000-fe35f3f6ac532abd181d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ox-0024930000-27024a2c1d9a429a0be0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03ec-0019850000-eed3b657efe4d60883df
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02t9-1932730000-1cae0808a34532f96bc0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0mb9-1404920000-d86e0983b39f86009fea

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	268.785258	predicted	DarkChem Lite v0.1.0
[M-H]-	215.23886	predicted	DeepCCS 1.0 (2019)
[M+H]+	268.218658	predicted	DarkChem Lite v0.1.0
[M+H]+	217.63445	predicted	DeepCCS 1.0 (2019)
[M+Na]+	269.159658	predicted	DarkChem Lite v0.1.0
[M+Na]+	223.54695	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0013863
ChemSpider: 35032774
ChEBI: 187019

Predicted Properties

Property	Value	Source
Water Solubility	0.0533 mg/mL	ALOGPS
logP	2.43	ALOGPS
logP	1.37	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.41	Chemaxon
pKa (Strongest Basic)	7.86	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	106.51 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	153.12 m³·mol^-1	Chemaxon
Polarizability	57.23 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite AFN911

Structure for AFN911

Collision Cross Sections (CCS)