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NSC730035,6-amino-5-(4-fluorobenzyl)-7-(1-methyl-1H-benzo[d]imidazol-2

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摘 要:NSC730035,6-amino-5-(4-fluorobenzyl)-7-(1-methyl-1H-benzo[d]imidazol-2 -yl)-5H-pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile, 6-amino-5-[(4-fluorophenyl)methyl]-7-(1-methylbenzimidazol-2-yl)pyrrolo,[4,5-e]pyrazine-2,3-dicarbonitrile,Canonical SMILES: CN1
[Synonyms]
NSC730035
6-amino-5-(4-fluorobenzyl)-7-(1-methyl-1H-benzo[d]imidazol-2 -yl)-5H-pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile

[Structure]
NSC730035,6-amino-5-(4-fluorobenzyl)-7-(1-methyl-1H-benzo[d]imidazol-2

[ Properties Computed from Structure]
Molecular Weight422.417203 [g/mol]
Molecular FormulaC23H15FN8
XLogP3.9
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count3
Tautomer Count4
Exact Mass422.140371
MonoIsotopic Mass422.140371
Topological Polar Surface Area122
Heavy Atom Count32
Formal Charge0
Complexity781
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 6-amino-5-[(4-fluorophenyl)methyl]-7-(1-methylbenzimidazol-2-yl)pyrrolo
[4,5-e]pyrazine-2,3-dicarbonitrile
Canonical SMILES: CN1C2=CC=CC=C2N=C1C3=C(N(C4=NC(=C(N=C34)C#N)C#N)CC5=CC=C(C=C5)F)N
InChI: InChI=1/C23H15FN8/c1-31-18-5-3-2-4-15(18)29-22(31)19-20-23(30-17(11-26)
16(10-25)28-20)32(21(19)27)12-13-6-8-14(24)9-7-13/h2-9H,12,27H2,1H3

 
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