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TLR7/8-IN-1

CAT: 0127-BUP00749-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00749-01Size:1 mg
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CAS Number
2205095-75-4
Synonyms
TLR7/8-IN-1
Purity
=98%
Smiles
Cc1nn(CC23CCC(CC2)(CC3)NC(=O)[C@@H]2COCCN2)c2CCN(Cc12)c1cc(C)nc2n(C)ncc12

Chemical Information

Tlr7/8-IN-1
CAS Number2205095-75-4
PubChem CID134330557
IUPAC Name(3S)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]morpholine-3-carboxamide
Molecular FormulaC29H40N8O2
Molecular Weight532.7
XLogP1.8
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count39
Formal Charge0
Complexity895
SMILES
CC1=CC(=C2C=NN(C2=N1)C)N3CCC4=C(C3)C(=NN4CC56CCC(CC5)(CC6)NC(=O)[C@@H]7COCCN7)C
InChI
InChI=1S/C29H40N8O2/c1-19-14-25(21-15-31-35(3)26(21)32-19)36-12-4-24-22(16-36)20(2)34-37(24)18-28-5-8-29(9-6-28,10-7-28)33-27(38)23-17-39-13-11-30-23/h14-15,23,30H,4-13,16-18H2,1-3H3,(H,33,38)/t23-,28?,29?/m0/s1
InChIKey
OXDQXRVWDYGAHX-SAVAPUMLSA-N
Chemical Structure
2D Structure
2D structure of Tlr7/8-IN-1
CAS: 2205095-75-4
CID: 134330557
Formula: C29H40N8O2
MW: 532.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.7
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass532.32742255
Monoisotopic Mass532.32742255
Topological Polar Surface Area102 Ų
Heavy Atom Count39
Formal Charge0
Complexity895
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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