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SummaryGeometryRelated PDB entries

8CK

Summary
Name:N-(4-fluorophenyl)-4,5-dimethyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine
Synonyms:R-revaprazan
Formula:C22 H23 F N4
Formal charge:0
Formula weight:362.443 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-(4-fluorophenyl)-4,5-dimethyl-6-[(1~{R})-1-methyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]pyrimidin-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=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)/t16-/m1/s1
InChIKeyInChI1.03LECZXZOBEZITCL-MRXNPFEDSA-N
SMILES_CANONICALCACTVS3.385C[C@H]1N(CCc2ccccc12)c3nc(Nc4ccc(F)cc4)nc(C)c3C
SMILESCACTVS3.385C[CH]1N(CCc2ccccc12)c3nc(Nc4ccc(F)cc4)nc(C)c3C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(nc(nc1N2CCc3ccccc3[C@H]2C)Nc4ccc(cc4)F)C
SMILESOpenEye OEToolkits2.0.7Cc1c(nc(nc1N2CCc3ccccc3C2C)Nc4ccc(cc4)F)C

222415

數據於2024-07-10公開中

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