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A-437203

CAT: 0127-BUP16225-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP16225-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
220519-06-2
Synonyms
ABT-925, A37203, Lu201640
Purity
=98%
Smiles
C(F)(F)(F)C1=CC(=NC(C(C)(C)C)=N1)N2CCN(CCCSC=3NC(=O)C=CN3)CC2

Chemical Information

ABT-925 anhydrous free base

See also: Abt-925 (is active moiety of); abt-925 anhydrous (is active moiety of).

CAS Number220519-06-2
PubChem CID9916104
IUPAC Name2-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
Molecular FormulaC20H27F3N6OS
Molecular Weight456.5
XLogP3.4
Topological Polar Surface Area99
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity685
SMILES
CC(C)(C)C1=NC(=CC(=N1)N2CCN(CC2)CCCSC3=NC=CC(=O)N3)C(F)(F)F
InChI
InChI=1S/C20H27F3N6OS/c1-19(2,3)17-25-14(20(21,22)23)13-15(26-17)29-10-8-28(9-11-29)7-4-12-31-18-24-6-5-16(30)27-18/h5-6,13H,4,7-12H2,1-3H3,(H,24,27,30)
InChIKey
KXVAICSRMHXLJN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ABT-925 anhydrous free base
CAS: 220519-06-2
CID: 9916104
Formula: C20H27F3N6OS
MW: 456.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.5
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass456.19191517
Monoisotopic Mass456.19191517
Topological Polar Surface Area99 Ų
Heavy Atom Count31
Formal Charge0
Complexity685
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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