Metabolite hydroxilated form of rilpivirine 4 (M4)

Name
hydroxilated form of rilpivirine 4 (M4)
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
MLBAOBNTVHRQRP-ALCCZGGFSA-N
InChI
InChI=1S/C20H22N6O2/c21-7-5-13-9-14(11-27)19(15(10-13)12-28)25-18-6-8-23-20(26-18)24-17-3-1-16(22)2-4-17/h1-10,27-28H,11-12,21-22H2,(H2,23,24,25,26)/b7-5-
IUPAC Name
{5-[(Z)-2-aminoethenyl]-2-({2-[(4-aminophenyl)amino]pyrimidin-4-yl}amino)-3-(hydroxymethyl)phenyl}methanol
SMILES
N\C=C/C1=CC(CO)=C(NC2=NC(NC3=CC=C(N)C=C3)=NC=C2)C(CO)=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-633497addebf5cdcd08c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-aa4f437b2477e5458276
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-c21fc50d4f795f2e891d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00or-0009000000-2c3b7ebece820ac2cda5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-003u-0209000000-940fd7a0c51bf39fa0ea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002r-0269000000-9db30495f709d13c2aed
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-200.24525
predicted
DeepCCS 1.0 (2019)
[M+H]+202.60326
predicted
DeepCCS 1.0 (2019)
[M+Na]+209.3132
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0752 mg/mLALOGPS
logP1.97ALOGPS
logP1.35Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)13.95Chemaxon
pKa (Strongest Basic)6.11Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area142.34 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity111.61 m3·mol-1Chemaxon
Polarizability40.16 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon