4-(2-(7-Amino-2-(2-furyl)-(1,2,4)triazolo(2,3-a)-(1,3,5)triazin-5-yl-amino)ethyl)phenol
Completing data — refresh the page later to see the latest
Basic information
- CAS
139180-30-6- Standard SMILES
Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12- InChIKey
PWTBZOIUWZOPFT-UHFFFAOYSA-N- Molecular formula
- C16H15N7O2
- Average molar mass
- 337.34 g/mol
- Monoisotopic mass
- 337.12872272
Overview
4-[2-[[7-amino-2-(2-furanyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol is a diamino-1,3,5-triazine.
Names & identifiers
- Preferred name
- 4-(2-(7-Amino-2-(2-furyl)-(1,2,4)triazolo(2,3-a)-(1,3,5)triazin-5-yl-amino)ethyl)phenol
- IUPAC
- 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol
- English name
- ZM 241385
- Molecular formula
- C16H15N7O2
- Molecular weight
- 337.34
Names & synonyms
RefChem:5113454-(2-(7-amino-2-(2-furyl)-(1,2,4)triazolo(2,3-a)-(1,3,5)triazin-5-yl-amino)ethyl)phenol139180-30-6ZM241385ZM 241385ZM-2413854-(2-((7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol5NIC36BO71CHEMBL1131424-(2-[7-Amino-2-(2-furyl)[1,2,4]triazolo[2,3-a][1,3,5]triazin-5-ylamino]ethyl)phenolZM-241,3854-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol
Show more names
CS-2353ZM241385, 10 mM in DMSOZM 241385, A2A antagonistAdenosine A2A Receptor Antagonist I, ZM 2413854-(2-[7-AMINO-2-(2-FURYL)[1,2,4]TRIAZOLO[2,3-A][1,3,5]TRIAZIN-5-YLAMINO]ETHYL)PHENO
Phenol, 4-[2-[[7-amino-2-(2-furanyl)[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-MFCD00908394C16H15N7O24-(2-(7-Amino-2-(2-furyl)(1,2,4)triazolo(2,3-a)(1,3,5)triazin-5-ylamino)ethyl)phenol4-(2-(7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-ylamino)ethyl)phenol4-[2-[[7-amino-2-(2-furyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol4-{2-[(7-Amino-2-Furan-2-Yl[1,2,4]triazolo[1,5-A][1,3,5]triazin-5-Yl)amino]ethyl}phenolPhenol, 4-(2-((7-amino-2-(2-furanyl)(1,2,4)triazolo(1,5-a)(1,3,5)triazin-5-yl)amino)ethyl)-
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 127 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 435
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Density
- 1.59 · 1.59±0.1 g/cm3(Predicted)
- storage temp.
- room temp
- solubility
- 15 mg/mL · DMSO: >15mg/mL
- pka
- 10.03 · 10.03±0.15(Predicted)
- form
- powder
- color
- white to tan
- InChI
- InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
- InChIKey
- PWTBZOIUWZOPFT-UHFFFAOYSA-N
- SMILES
- C1(O)=CC=C(CCNC2N=C(N)N3N=C(C4=CC=CO4)N=C3N=2)C=C1
- FDA UNII
- 5 NIC36BO71 · 5NIC36BO71
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 46
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H301
- Precautionary statements
- P301+P310
Chemistry & industry
Applications
UsesZM 241385 is a selective and potent Adenosine A2A-R antagonist.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 4-[2-[[7-amino-2-(2-furanyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol is a diamino-1,3,5-triazine.
Related reactions
5 records
Compound notes
Loading…