PharmaGSID_48511 (CHEM019807)

Record Information
Version1.0
Creation Date2016-05-22 06:31:26 UTC
Update Date2026-08-22 07:37:46 UTC
Accession NumberCHEM019807
Identification
Common NamePharmaGSID_48511
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-({9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-5H,6H,7H,8H,9H-pyrimido[4,5-b][1,4]diazepin-2-yl}amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzene-1-carboximidateGenerator
Chemical FormulaC27H35F2N7O3
Average Molecular Mass543.620 g/mol
Monoisotopic Mass543.277 g/mol
CAS Registry Number1062243-51-9
IUPAC Name4-({9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-5H,6H,7H,8H,9H-pyrimido[4,5-b][1,4]diazepin-2-yl}amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzene-1-carboximidic acid
Traditional Name4-({9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl}amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzenecarboximidic acid
SMILESCOC1=C(NC2=NC=C3N(C)C(=O)C(F)(F)CN(C4CCCC4)C3=N2)C=CC(=C1)C(O)=NC1CCN(C)CC1
InChI IdentifierInChI=1S/C27H35F2N7O3/c1-34-12-10-18(11-13-34)31-24(37)17-8-9-20(22(14-17)39-3)32-26-30-15-21-23(33-26)36(19-6-4-5-7-19)16-27(28,29)25(38)35(21)2/h8-9,14-15,18-19H,4-7,10-13,16H2,1-3H3,(H,31,37)(H,30,32,33)
InChI KeyDJNZZLZKAXGMMC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidodiazepines. Pyrimidodiazepines are compounds containing a pyrimidoazepine moiety, which consists of a pyrimidine fused to a piperazine ring by a bond. Pyrimidine is 6-membered ring consisting of five carbon atoms and two nitrogen atoms at ring positions 1 and 3. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrimidodiazepines
Sub ClassNot Available
Direct ParentPyrimidodiazepines
Alternative Parents
Substituents
  • Pyrimidodiazepine
  • Benzamide
  • Benzoic acid or derivatives
  • Methoxyaniline
  • Anisole
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Methoxybenzene
  • Alkyl aryl ether
  • Para-diazepine
  • Aminopyrimidine
  • Monocyclic benzene moiety
  • Imidolactam
  • Benzenoid
  • Piperidine
  • Pyrimidine
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Lactam
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Ether
  • Carboxylic acid derivative
  • Secondary amine
  • Organic oxide
  • Carbonyl group
  • Alkyl fluoride
  • Organohalogen compound
  • Organofluoride
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Alkyl halide
  • Organic oxygen compound
  • Amine
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.047 g/LALOGPS
logP3.75ALOGPS
logP2.62ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)7.9ChemAxon
pKa (Strongest Basic)9.15ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area106.42 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity144.96 m³·mol⁻¹ChemAxon
Polarizability58.05 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID25015677
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References