Chem
J-GLOBAL ID：201707011648304689   Nikkaji number：J3.604.700C

1,2,3,4,4aβ,5,7,7aβ-Octahydro-2-imino-3-methyl-4-oxo-6-(5-fluoropyrimidine-2-yl)-7a-[4-(3-cyanophenyl)thiophene-2-yl]-6H-pyrrolo[3,4-d]pyrimidine

3-{5-[(4aR,7aR)-6-(5-フルオロピリミジン-2-イル)-2-イミノ-3-メチル-4-オキソ-オクタヒドロ-1H-ピロロ[3,4-d]ピリミジン-7a-イル]チオフェン-3-イル}ベンゾニトリル
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C22H18FN7OS
Molecular formula furigana： C22-H18-F-N7-O-S
Molecular weight： 447.490
InChI： InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1
InChI key： PTLJUNIICOHEHE-JTSKRJEESA-N
SMILES： CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c1ncc(F)cn1)c1cc(cs1)c1cccc(c1)C#N
Systematic name  (3)：
  • 1,2,3,4,4aβ,5,7,7aβ-オクタヒドロ-2-イミノ-3-メチル-4-オキソ-6-(5-フルオロピリミジン-2-イル)-7a-[4-(3-シアノフェニル)チオフェン-2-イル]-6H-ピロロ[3,4-d]ピリミジン
  • 3-{5-[(4aR,7aR)-6-(5-フルオロピリミジン-2-イル)-2-イミノ-3-メチル-4-オキソ-オクタヒドロ-1H-ピロロ[3,4-d]ピリミジン-7a-イル]チオフェン-3-イル}ベンゾニトリル
  • 3-{5-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxo-octahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
Other name (1)：
  • 1,2,3,4,4aβ,5,7,7aβ-Octahydro-2-imino-3-methyl-4-oxo-6-(5-fluoropyrimidine-2-yl)-7a-[4-(3-cyanophenyl)thiophene-2-yl]-6H-pyrrolo[3,4-d]pyrimidine
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