N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine
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Identification
- Generic Name
- N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine
- DrugBank Accession Number
- DB08538
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 381.382
Monoisotopic: 381.151349989 - Chemical Formula
- C19H17F2N7
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-dependent kinase 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. View sample adverse effects data in our new Data Library!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
- Pyrazolo[1,5-a]pyrimidines / Secondary alkylarylamines / Fluorobenzenes / Aminopyrimidines and derivatives / Aryl fluorides / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds show 2 more
- Substituents
- 4-phenylpyrimidine / 5-phenylpyrimidine / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenoid show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HQPVGVSQPQVZLD-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H17F2N7/c1-2-12-10-26-28-16(23-7-11-8-24-19(22)25-9-11)6-15(27-18(12)28)17-13(20)4-3-5-14(17)21/h3-6,8-10,23H,2,7H2,1H3,(H2,22,24,25)
- IUPAC Name
- 5-({[5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyrimidin-2-amine
- SMILES
- CCC1=C2N=C(C=C(NCC3=CN=C(N)N=C3)N2N=C1)C1=C(F)C=CC=C1F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 44629554
- PubChem Substance
- 99445009
- ChemSpider
- 22378186
- ZINC
- ZINC000033295984
- PDBe Ligand
- SCX
- PDB Entries
- 2r3m
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 0.0218 mg/mL ALOGPS logP 3.11 ALOGPS logP 3.14 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 16.58 Chemaxon pKa (Strongest Basic) 3.26 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 94.02 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 113.98 m3·mol-1 Chemaxon Polarizability 38.32 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9231 Caco-2 permeable + 0.5698 P-glycoprotein substrate Non-substrate 0.5137 P-glycoprotein inhibitor I Non-inhibitor 0.6768 P-glycoprotein inhibitor II Inhibitor 0.5249 Renal organic cation transporter Non-inhibitor 0.7047 CYP450 2C9 substrate Non-substrate 0.9108 CYP450 2D6 substrate Non-substrate 0.869 CYP450 3A4 substrate Non-substrate 0.572 CYP450 1A2 substrate Inhibitor 0.8399 CYP450 2C9 inhibitor Non-inhibitor 0.6686 CYP450 2D6 inhibitor Non-inhibitor 0.6439 CYP450 2C19 inhibitor Inhibitor 0.6817 CYP450 3A4 inhibitor Non-inhibitor 0.5863 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7236 Ames test Non AMES toxic 0.6258 Carcinogenicity Non-carcinogens 0.6862 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.8025 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8725 hERG inhibition (predictor II) Non-inhibitor 0.6803
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-2280f9b718235e954ede Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03ec-0009000000-09238849808f464d3bc0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-511168375f598befe146 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0w9u-2079000000-a084d68291bd11209c6e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01qc-0009000000-23c28558d5ce017fffaa Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udl-3279000000-2dfbdda251bbf33ce598 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.6813 predictedDeepCCS 1.0 (2019) [M+H]+ 189.03932 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.74655 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:32 / Updated at June 12, 2020 16:52