Metabolite n-demethylated piperazine

Name

n-demethylated piperazine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 479.5762
Monoisotopic: 479.243358585

Chemical Formula

C₂₈H₂₉N₇O

InChI Key

BQQYXPHRXIZMDM-UHFFFAOYSA-N

InChI

InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)

IUPAC Name

N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide

SMILES

CC1=C(NC2=NC=CC(=N2)C2=CN=CC=C2)C=C(NC(=O)C2=CC=C(CN3CCNCC3)C=C2)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0f9f-9364300000-17e27cc3c2e4a0cb7501
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0010900000-5dc6e1744f284c273771
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0001900000-f06bf0a99a00eb7489d4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0002900000-74ce5b5b5604cfa8b426
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0102900000-9105cbadc75a1e21d1ad
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00lr-0511900000-e25a4e99033f0cd9cf62
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-2223900000-487a36d0771f9635c111

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	256.2602689	predicted	DarkChem Lite v0.1.0
[M-H]-	258.1885689	predicted	DarkChem Lite v0.1.0
[M-H]-	257.0548689	predicted	DarkChem Lite v0.1.0
[M-H]-	209.11006	predicted	DeepCCS 1.0 (2019)
[M+H]+	256.7043689	predicted	DarkChem Lite v0.1.0
[M+H]+	257.2515689	predicted	DarkChem Lite v0.1.0
[M+H]+	257.8925689	predicted	DarkChem Lite v0.1.0
[M+H]+	211.5056	predicted	DeepCCS 1.0 (2019)
[M+Na]+	256.3369689	predicted	DarkChem Lite v0.1.0
[M+Na]+	258.1897689	predicted	DarkChem Lite v0.1.0
[M+Na]+	256.7718689	predicted	DarkChem Lite v0.1.0
[M+Na]+	217.41815	predicted	DeepCCS 1.0 (2019)

External Links

ChEBI: 169508

Predicted Properties

Property	Value	Source
Water Solubility	0.00665 mg/mL	ALOGPS
logP	3.16	ALOGPS
logP	3.99	Chemaxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.69	Chemaxon
pKa (Strongest Basic)	9.23	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	95.07 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	143.63 m³·mol^-1	Chemaxon
Polarizability	53.39 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite n-demethylated piperazine

Structure for n-demethylated piperazine

Collision Cross Sections (CCS)