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Tyk2-IN-3 25mg

CAT: 0628-A21982-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A21982-25Size:25 mg
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CAS Number
1779493-12-7

Chemical Information

(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thiazolo[5,4-b]pyridin-2-yl)phenyl)ethyl)-2-(methylsulfonyl)benzamide
CAS Number1779493-12-7
PubChem CID101043725
IUPAC NameN-[(1R)-1-[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-2-methylsulfonylbenzamide
Molecular FormulaC25H24N6O3S2
Molecular Weight520.6
XLogP3.5
Topological Polar Surface Area155
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity901
SMILES
C[C@H](C1=CC=CC(=C1)C2=NC3=C(S2)N=C(C4=C3N(C=N4)C)NC)NC(=O)C5=CC=CC=C5S(=O)(=O)C
InChI
InChI=1S/C25H24N6O3S2/c1-14(28-23(32)17-10-5-6-11-18(17)36(4,33)34)15-8-7-9-16(12-15)24-29-20-21-19(27-13-31(21)3)22(26-2)30-25(20)35-24/h5-14H,1-4H3,(H,26,30)(H,28,32)/t14-/m1/s1
InChIKey
SRRNUFQCQFVAPF-CQSZACIVSA-N
Chemical Structure
2D Structure
2D structure of (R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thiazolo[5,4-b]pyridin-2-yl)phenyl)ethyl)-2-(methylsulfonyl)benzamide
CAS: 1779493-12-7
CID: 101043725
Formula: C25H24N6O3S2
MW: 520.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight520.6
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass520.13513100
Monoisotopic Mass520.13513100
Topological Polar Surface Area155 Ų
Heavy Atom Count36
Formal Charge0
Complexity901
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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