Basic information
- CAS
52972-57-3- Standard SMILES
Cc1c(Nc2ncnc3nc[nH]c23)c(=O)n(-c2ccccc2)n1C- InChIKey
WIABVEKXPPUCOJ-UHFFFAOYSA-N- Molecular formula
- C16H15N7O
- Average molar mass
- 321.34 g/mol
- Monoisotopic mass
- 321.13380813
Names & identifiers
- Preferred name
- Antipyrine, 4-(9H-purin-6-ylamino)-
- IUPAC
- 1,5-dimethyl-2-phenyl-4-(7H-purin-6-ylamino)pyrazol-3-one
Names & synonyms
ANTIPYRINE, 4-(9H-PURIN-6-YLAMINO)-4-(9H-Purin-6-ylamino)antipyrine52972-57-31-Phenyl-2,3-dimethyl-4-(6'-purinylamino)pyrazolone-5DTXSID80201013RefChem:319907DTXCID80123504SMR000017628Oprea1_372263MLS000101219CHEMBL1518915HMS2254H11
Show more names
STK944622AKOS001770221ST109745ST50139464SR-01000007305SR-01000007305-12,3-dimethyl-1-phenyl-4-(purin-6-ylamino)-3-pyrazolin-5-one1,5-DIMETHYL-2-PHENYL-4-(9H-PURIN-6-YLAMINO)PYRAZOL-3-ONE
Database identifiers
- CAS
52972-57-3- PubChem CID
- 40596
- DTXSID
DTXSID80201013- ChEMBL
CHEMBL1518915
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 90 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 531
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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