UFD

7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

Created: 2020-05-14
Last modified:  2020-10-14

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count1
Bond Count71
Aromatic Bond Count22
2D diagram of UFD
Toggle HydrogenToggle Labels

Chemical Component Summary

Name7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Systematic Name (OpenEye OEToolkits)7-[(1~{R})-1-phenyl-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-3~{H}-[1,2,3]triazolo[4,5-b]pyridin-5-amine
FormulaC28 H32 N6
Molecular Weight452.594
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1cccc(c1)C(c3cc(nc2nnnc23)N)CCNC64CCC(CC4)(c5ccccc5)CC6
SMILESCACTVS3.385Nc1cc([CH](CCNC23CCC(CC2)(CC3)c4ccccc4)c5ccccc5)c6nn[nH]c6n1
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)C(CCNC23CCC(CC2)(CC3)c4ccccc4)c5cc(nc6c5nn[nH]6)N
Canonical SMILESCACTVS3.385 Nc1cc([C@H](CCNC23CCC(CC2)(CC3)c4ccccc4)c5ccccc5)c6nn[nH]c6n1
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)[C@@H](CCNC23CCC(CC2)(CC3)c4ccccc4)c5cc(nc6c5nn[nH]6)N
InChIInChI1.03 InChI=1S/C28H32N6/c29-24-19-23(25-26(31-24)33-34-32-25)22(20-7-3-1-4-8-20)11-18-30-28-15-12-27(13-16-28,14-17-28)21-9-5-2-6-10-21/h1-10,19,22,30H,11-18H2,(H3,29,31,32,33,34)/t22-,27-,28+/m1/s1
InChIKeyInChI1.03 XBWRTBUYSVKILQ-OFEZKSIWSA-N