U70

[(1~{S},6~{R},7~{S})-3-[3-[2,3-bis(chloranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

Created:2023-01-26
Last modified:  2023-04-26

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count3
Bond Count58
Aromatic Bond Count21
2D diagram of U70

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Chemical Component Summary

Name[(1~{S},6~{R},7~{S})-3-[3-[2,3-bis(chloranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
Systematic Name (OpenEye OEToolkits)[(1~{S},6~{R},7~{S})-3-[3-[2,3-bis(chloranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
FormulaC22 H21 Cl2 N7 S
Molecular Weight486.42
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Cc1csc(n1)[C]2(CN)[CH]3CCN(C[CH]23)c4cnc5c([nH]nc5n4)c6cccc(Cl)c6Cl
SMILESOpenEye OEToolkits2.0.7Cc1csc(n1)C2(C3C2CN(CC3)c4cnc5c([nH]nc5n4)c6cccc(c6Cl)Cl)CN
Canonical SMILESCACTVS3.385 Cc1csc(n1)[C@@]2(CN)[C@@H]3CCN(C[C@H]23)c4cnc5c([nH]nc5n4)c6cccc(Cl)c6Cl
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1csc(n1)[C@]2([C@H]3[C@@H]2CN(CC3)c4cnc5c([nH]nc5n4)c6cccc(c6Cl)Cl)CN
InChIInChI1.06 InChI=1S/C22H21Cl2N7S/c1-11-9-32-21(27-11)22(10-25)13-5-6-31(8-14(13)22)16-7-26-19-18(29-30-20(19)28-16)12-3-2-4-15(23)17(12)24/h2-4,7,9,13-14H,5-6,8,10,25H2,1H3,(H,28,29,30)/t13-,14+,22+/m1/s1
InChIKeyInChI1.06 BDJJZYXDJQVPIV-QLEMLULZSA-N

Related Resource References

Resource NameReference
PubChem 164850792