4-[4-(1-Amino-1-Methylethyl)Phenyl]-5-Chloro-N-[4-(2-Morpholin-4-Ylethyl)Phenyl]Pyrimidin-2-Amine
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Identification
- Generic Name
- 4-[4-(1-Amino-1-Methylethyl)Phenyl]-5-Chloro-N-[4-(2-Morpholin-4-Ylethyl)Phenyl]Pyrimidin-2-Amine
- DrugBank Accession Number
- DB02491
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 451.992
Monoisotopic: 451.213888314 - Chemical Formula
- C25H30ClN5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFibroblast growth factor receptor 2 Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Phenylpyrimidines
- Alternative Parents
- Phenylpropanes / Phenethylamines / Aniline and substituted anilines / Aminopyrimidines and derivatives / Aralkylamines / Halopyrimidines / Aryl chlorides / Morpholines / Heteroaromatic compounds / Trialkylamines show 8 more
- Substituents
- 4-phenylpyrimidine / 5-phenylpyrimidine / Amine / Aminopyrimidine / Aniline or substituted anilines / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle show 24 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CJSSYVIHFXDFFC-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)
- IUPAC Name
- 4-[4-(2-aminopropan-2-yl)phenyl]-5-chloro-N-{4-[2-(morpholin-4-yl)ethyl]phenyl}pyrimidin-2-amine
- SMILES
- CC(C)(N)C1=CC=C(C=C1)C1=NC(NC2=CC=C(CCN3CCOCC3)C=C2)=NC=C1Cl
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447622
- PubChem Substance
- 46505042
- ChemSpider
- 394661
- BindingDB
- 50206280
- ChEMBL
- CHEMBL233209
- ZINC
- ZINC000012502169
- PDBe Ligand
- AA2
- PDB Entries
- 1oec
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00603 mg/mL ALOGPS logP 4.45 ALOGPS logP 4.64 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 13.61 Chemaxon pKa (Strongest Basic) 9.67 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 76.3 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 130.63 m3·mol-1 Chemaxon Polarizability 50.04 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.997 Blood Brain Barrier + 0.7675 Caco-2 permeable - 0.5182 P-glycoprotein substrate Substrate 0.7099 P-glycoprotein inhibitor I Non-inhibitor 0.6411 P-glycoprotein inhibitor II Non-inhibitor 0.5205 Renal organic cation transporter Non-inhibitor 0.5181 CYP450 2C9 substrate Non-substrate 0.875 CYP450 2D6 substrate Non-substrate 0.7728 CYP450 3A4 substrate Substrate 0.6182 CYP450 1A2 substrate Inhibitor 0.5458 CYP450 2C9 inhibitor Non-inhibitor 0.7049 CYP450 2D6 inhibitor Non-inhibitor 0.6155 CYP450 2C19 inhibitor Non-inhibitor 0.555 CYP450 3A4 inhibitor Non-inhibitor 0.567 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8059 Ames test Non AMES toxic 0.7207 Carcinogenicity Non-carcinogens 0.8468 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6109 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5986 hERG inhibition (predictor II) Inhibitor 0.8169
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. DetailsFibroblast growth factor receptor 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein tyrosine kinase activity
- Specific Function
- Tyrosine-protein kinase that acts as cell-surface receptor for fibroblast growth factors and plays an essential role in the regulation of cell proliferation, differentiation, migration and apoptosi...
- Gene Name
- FGFR2
- Uniprot ID
- P21802
- Uniprot Name
- Fibroblast growth factor receptor 2
- Molecular Weight
- 92024.29 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17