BJS

2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethynyl)-4-chlorophenyl]-1-{3-[(3S)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide

Created:2017-08-08
Last modified:  2017-12-20

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count89
Chiral Atom Count1
Bond Count94
Aromatic Bond Count23
2D diagram of BJS
Toggle HydrogenToggle Labels

Chemical Component Summary

Name2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethynyl)-4-chlorophenyl]-1-{3-[(3S)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide
Systematic Name (OpenEye OEToolkits)2-[3-[4-chloranyl-3-[2-[4-chloranyl-3-[[(phenylmethyl)amino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3~{S})-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]-2-oxidanylidene-ethanamide
FormulaC38 H40 Cl2 N6 O3
Molecular Weight699.669
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(CCn2c1c(CN(C(C(=O)N)=O)CC1)c(n2)c3cc(c(cc3)Cl)C#Cc4ccc(c(c4)CNCc5ccccc5)Cl)N6CCOCC6C
SMILESCACTVS3.385C[CH]1COCCN1CCCn2nc(c3ccc(Cl)c(c3)C#Cc4ccc(Cl)c(CNCc5ccccc5)c4)c6CN(CCc26)C(=O)C(N)=O
SMILESOpenEye OEToolkits2.0.6CC1COCCN1CCCn2c3c(c(n2)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)CN(CC3)C(=O)C(=O)N
Canonical SMILESCACTVS3.385 C[C@H]1COCCN1CCCn2nc(c3ccc(Cl)c(c3)C#Cc4ccc(Cl)c(CNCc5ccccc5)c4)c6CN(CCc26)C(=O)C(N)=O
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@H]1COCCN1CCCn2c3c(c(n2)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)CN(CC3)C(=O)C(=O)N
InChIInChI1.03 InChI=1S/C38H40Cl2N6O3/c1-26-25-49-19-18-44(26)15-5-16-46-35-14-17-45(38(48)37(41)47)24-32(35)36(43-46)30-11-13-33(39)29(21-30)10-8-27-9-12-34(40)31(20-27)23-42-22-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,20-21,26,42H,5,14-19,22-25H2,1H3,(H2,41,47)/t26-/m0/s1
InChIKeyInChI1.03 CIONECARUUEYBQ-SANMLTNESA-N

Related Resource References

Resource NameReference
PubChem 59780645