Metabolite hydroxilated form of rilpivirine 3 (M3)

Name

hydroxilated form of rilpivirine 3 (M3)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 378.436
Monoisotopic: 378.180423972

Chemical Formula

C₂₀H₂₂N₆O₂

InChI Key

SVZFZLSCJPHQFH-VURMDHGXSA-N

InChI

InChI=1S/C20H22N6O2/c1-12-10-13(6-8-21)19(28)16(11-27)18(12)25-17-7-9-23-20(26-17)24-15-4-2-14(22)3-5-15/h2-10,27-28H,11,21-22H2,1H3,(H2,23,24,25,26)/b8-6-

IUPAC Name

6-[(Z)-2-aminoethenyl]-3-({2-[(4-aminophenyl)amino]pyrimidin-4-yl}amino)-2-(hydroxymethyl)-4-methylphenol

SMILES

CC1=CC(\C=C/N)=C(O)C(CO)=C1NC1=NC(NC2=CC=C(N)C=C2)=NC=C1

Reactions

Rilpivirine

hydroxilated form of rilpivirine 3 (M3)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03fr-0009000000-fb799b97f7ce4812061f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-91895ef3643ac832b1ca
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01q9-0009000000-538eb4d6dae301f060b0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0059-0009000000-418924934d9e155b1db9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06uu-1209000000-e4bbb895cd471fa4ebda
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a59-1967000000-f33ce01e2d3305da784f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	193.28072	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.63872	predicted	DeepCCS 1.0 (2019)
[M+Na]+	202.22673	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0652 mg/mL	ALOGPS
logP	2.66	ALOGPS
logP	2.33	Chemaxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.11	Chemaxon
pKa (Strongest Basic)	5.74	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	142.34 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	111.81 m³·mol^-1	Chemaxon
Polarizability	40.21 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite hydroxilated form of rilpivirine 3 (M3)

Structure for hydroxilated form of rilpivirine 3 (M3)

Collision Cross Sections (CCS)