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SHR 0302

CAT: 0926-FS182635-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-FS182635-02Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1445987-21-2
Synonyms
Ivarmacitinib
Smiles
N (C) (C1=C2C (=NC=N1) NC=C2) [C@H]3C[C@]4 ([C@@] (C3) (CN (C (NC5=NC (OC) =NS5) =O) C4) [H]) [H]
Molecular Formula
C18H22N8O2S
Molecular Weight
414.49 g/mol
Controlled
No

Chemical Information

Shr0302

See also: Ivarmacitinib (annotation moved to).

CAS Number1445987-21-2
PubChem CID71622431
IUPAC Name(3aS,6aR)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
Molecular FormulaC18H22N8O2S
Molecular Weight414.5
XLogP2.3
Topological Polar Surface Area140
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity600
SMILES
CN(C1C[C@@H]2CN(C[C@@H]2C1)C(=O)NC3=NC(=NS3)OC)C4=NC=NC5=C4C=CN5
InChI
InChI=1S/C18H22N8O2S/c1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)24-29-17/h3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27)/t10-,11+,12?
InChIKey
DNBCBAXDWNDRNO-FOSCPWQOSA-N
Chemical Structure
2D Structure
2D structure of Shr0302
CAS: 1445987-21-2
CID: 71622431
Formula: C18H22N8O2S
MW: 414.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.5
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass414.15864315
Monoisotopic Mass414.15864315
Topological Polar Surface Area140 Ų
Heavy Atom Count29
Formal Charge0
Complexity600
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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