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SHP2 IN-1 5mg

CAT: 0628-A19099-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A19099-5Size:5 mg
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CAS Number
1801764-90-8

Chemical Information

Shp2 IN-1
CAS Number1801764-90-8
PubChem CID118247742
IUPAC Name(2S,4R)-4-amino-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-2-ol
Molecular FormulaC18H22Cl2N6OS
Molecular Weight441.4
XLogP2.4
Topological Polar Surface Area139
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity540
SMILES
C1CN(CCC12C[C@@H](C[C@H]2N)O)C3=CN=C(C(=N3)N)SC4=C(C(=NC=C4)Cl)Cl
InChI
InChI=1S/C18H22Cl2N6OS/c19-14-11(1-4-23-15(14)20)28-17-16(22)25-13(9-24-17)26-5-2-18(3-6-26)8-10(27)7-12(18)21/h1,4,9-10,12,27H,2-3,5-8,21H2,(H2,22,25)/t10-,12-/m1/s1
InChIKey
VCACXGULTWUFOL-ZYHUDNBSSA-N
Chemical Structure
2D Structure
2D structure of Shp2 IN-1
CAS: 1801764-90-8
CID: 118247742
Formula: C18H22Cl2N6OS
MW: 441.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.4
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass440.0952859
Monoisotopic Mass440.0952859
Topological Polar Surface Area139 Ų
Heavy Atom Count28
Formal Charge0
Complexity540
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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