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BI-2493

CAT: 0607-BA5771-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA5771-1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2937344-16-4
Form
A solid
Molecular Formula
C24H27N7OS
Molecular Weight
461.58
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

(S)-2-amino-3'-(2-((S)-2-methylpiperazin-1-yl)pyrimidin-4-yl)-5',6,6',7-tetrahydro-4'H,5H-spiro[benzo[b]thiophene-4,7'-benzo[d]isoxazole]-3-carbonitrile
CAS Number2937344-16-4
PubChem CID168268198
IUPAC Name(7S)-2'-amino-3-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
Molecular FormulaC24H27N7OS
Molecular Weight461.6
XLogP3.7
Topological Polar Surface Area145
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity777
SMILES
C[C@H]1CNCCN1C2=NC=CC(=N2)C3=NOC4=C3CCC[C@@]45CCCC6=C5C(=C(S6)N)C#N
InChI
InChI=1S/C24H27N7OS/c1-14-13-27-10-11-31(14)23-28-9-6-17(29-23)20-15-4-2-7-24(21(15)32-30-20)8-3-5-18-19(24)16(12-25)22(26)33-18/h6,9,14,27H,2-5,7-8,10-11,13,26H2,1H3/t14-,24-/m0/s1
InChIKey
PVOYBVVIBNPTPJ-BSEYFRJRSA-N
Chemical Structure
2D Structure
2D structure of (S)-2-amino-3'-(2-((S)-2-methylpiperazin-1-yl)pyrimidin-4-yl)-5',6,6',7-tetrahydro-4'H,5H-spiro[benzo[b]thiophene-4,7'-benzo[d]isoxazole]-3-carbonitrile
CAS: 2937344-16-4
CID: 168268198
Formula: C24H27N7OS
MW: 461.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.6
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Exact Mass461.19977968
Monoisotopic Mass461.19977968
Topological Polar Surface Area145 Ų
Heavy Atom Count33
Formal Charge0
Complexity777
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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