Metabolite Avanafil metabolite M4

Name
Avanafil metabolite M4
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 499.96
Monoisotopic: 499.17348
Chemical Formula
C23H26ClN7O4
InChI Key
STICMRYZQZNHAV-VYRBHSGPSA-N
InChI
InChI=1S/C23H26ClN7O4/c1-35-19-4-3-14(7-18(19)24)9-27-21-17(22(34)28-11-20-25-5-2-6-26-20)10-29-23(30-21)31-12-16(33)8-15(31)13-32/h2-7,10,15-16,32-33H,8-9,11-13H2,1H3,(H,28,34)(H,27,29,30)/t15-,16?/m0/s1
IUPAC Name
4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(pyrimidin-2-yl)methyl]pyrimidine-5-carboxamide
SMILES
COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CC(O)C[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0001090000-704025e653e68e4cdf56
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f7k-2101900000-d61f4575d342c1a15b68
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0006490000-99344f25e5b8c0524ee3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0532-2207900000-5370638efe8be309c483
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-1904310000-7d84fa8d56e5fa8587a2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02u0-8913500000-fb4c7f245ea0cd1b2c7b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-208.60152
predicted
DeepCCS 1.0 (2019)
[M+H]+210.99709
predicted
DeepCCS 1.0 (2019)
[M+Na]+216.90959
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP1.67Chemaxon
pKa (Strongest Acidic)12.32Chemaxon
pKa (Strongest Basic)5.52Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area145.62 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity133.07 m3·mol-1Chemaxon
Polarizability51.62 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon