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TLR9-IN-18

CAT: 0931-T70905-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T70905-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1351978-48-7
Target
Others
Related Pathways
Others
Bioactivity
TLR9-IN-18 is a potent and selective TLR9 antagonist. TLR9-IN-18 suppresses the production of the proinflammatory cytokine IL-6 in a CpG-induced mouse model.
Smiles
C(CCN1CCOCC1)N2C=3C(=CN=C(N3)C4=CC=C(C=C4)N5CCN(CCO)CC5)CC2
Molecular Formula
C25H36N6O2
Molecular Weight
452.59
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-[4-[4-[7-(3-Morpholin-4-ylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]phenyl]piperazin-1-yl]ethanol
CAS Number1351978-48-7
PubChem CID54760856
IUPAC Name2-[4-[4-[7-(3-morpholin-4-ylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]phenyl]piperazin-1-yl]ethanol
Molecular FormulaC25H36N6O2
Molecular Weight452.6
XLogP1.6
Topological Polar Surface Area68.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity575
SMILES
C1CN(C2=NC(=NC=C21)C3=CC=C(C=C3)N4CCN(CC4)CCO)CCCN5CCOCC5
InChI
InChI=1S/C25H36N6O2/c32-17-14-29-10-12-30(13-11-29)23-4-2-21(3-5-23)24-26-20-22-6-9-31(25(22)27-24)8-1-7-28-15-18-33-19-16-28/h2-5,20,32H,1,6-19H2
InChIKey
VQQGQCSLCPMKAG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[4-[4-[7-(3-Morpholin-4-ylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]phenyl]piperazin-1-yl]ethanol
CAS: 1351978-48-7
CID: 54760856
Formula: C25H36N6O2
MW: 452.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight452.6
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass452.28997441
Monoisotopic Mass452.28997441
Topological Polar Surface Area68.2 Ų
Heavy Atom Count33
Formal Charge0
Complexity575
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes