BJD

N-benzyl-1-{2-chloro-5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine

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

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Chemical Details

Formal Charge0
Atom Count86
Chiral Atom Count0
Bond Count91
Aromatic Bond Count23
2D diagram of BJD

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Chemical Component Summary

NameN-benzyl-1-{2-chloro-5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine
Systematic Name (OpenEye OEToolkits)~{N}-[[2-chloranyl-5-[2-[2-chloranyl-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methyl]-1-phenyl-methanamine
FormulaC36 H39 Cl2 N5 O3 S
Molecular Weight692.698
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1c(cc(cc1)C#Cc2c(ccc(c2)c4c3CN(S(=O)(=O)C)CCc3n(n4)CCCN5CCOCC5)Cl)CNCc6ccccc6
SMILESCACTVS3.385C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5ccc(Cl)c(CNCc6ccccc6)c5
SMILESOpenEye OEToolkits2.0.6CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)C1
Canonical SMILESCACTVS3.385 C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5ccc(Cl)c(CNCc6ccccc6)c5
Canonical SMILESOpenEye OEToolkits2.0.6 CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)C1
InChIInChI1.03 InChI=1S/C36H39Cl2N5O3S/c1-47(44,45)42-17-14-35-32(26-42)36(40-43(35)16-5-15-41-18-20-46-21-19-41)30-11-13-33(37)29(23-30)10-8-27-9-12-34(38)31(22-27)25-39-24-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,22-23,39H,5,14-21,24-26H2,1H3
InChIKeyInChI1.03 IZBBHSKSQLPYHT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 59780493