CAS 199463-33-7 Revaprazan (HCID 204104)

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Basic information

CAS: 199463-33-7
Standard SMILES: Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C
InChIKey: LECZXZOBEZITCL-UHFFFAOYSA-N
Molecular formula: C22H23FN4
Average molar mass: 362.4 g/mol
Monoisotopic mass: 362.19067491

Names & identifiers

Preferred name: Revaprazan
IUPAC: N-(4-fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine
English name: Revaprazan
Molecular formula: C22H23FN4
Molecular weight: 362.44

Names & synonyms

Revaprazan199463-33-7RevanexYH-1885 FREE BASESB-6412575P184180P5REVAPRAZANUMRefChem:179017Revaprazan [INN]N-(4-Fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)pyrimidin-2-amine4-(3,4-dihydro-1-methyl-2(1h)-isoquinolinyl)-n-(4-fluorophenyl)-5,6-dimethyl-2-pyrimidinamineN-(4-fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine

Show more names

YH 1885 free base2-Pyrimidinamine, 4-(3,4-dihydro-1-methyl-2(1H)-isoquinolinyl)-N-(4-fluorophenyl)-5,6-dimethyl-

N-(4-FLUOROPHENYL)-4,5-DIMETHYL-6-[(1S)-1-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-2-YL]PYRIMIDIN-2-AMINEUNII-5P184180P5199463-33-7 (free base)MFCD26405757REVAPRAZAN [MI]SB 641257REVAPRAZAN [MART.]REVAPRAZAN [WHO-DD]

Database identifiers

CAS: 199463-33-7
PubChem CID: 204104
DTXSID: DTXSID10870216
ChEMBL: CHEMBL1618279
ChEBI: CHEBI:135529
UNII: 5P184180P5
Nikkaji: J887.970B

Properties

Computed structural properties

XLogP: 5.3
Topological polar surface area: 41.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 27
Formal charge: 0
Complexity: 481

Physicochemical properties

Boiling point: 559.3 · 559.3±60.0 °C(Predicted)
Density: 1.205 · 1.205±0.06 g/cm3(Predicted)
pka: 7.77 · 7.77±0.10(Predicted)
InChI: InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)
InChIKey: LECZXZOBEZITCL-UHFFFAOYSA-N
SMILES: C1(NC2=CC=C(F)C=C2)=NC(C)=C(C)C(N2CCC3=C(C2C)C=CC=C3)=N1
FDA UNII: 5 P184180P5 · 5P184180P5