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ABT 925-d6 fumerate

CAT: 0926-VIA51907-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-VIA51907-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
220519-07-3
Smiles
CC (C) (C) C1=NC (=CC (=N1) N2CCN (CC2) CCCSC3=NC=CC (=O) N3) C (F) (F) F.C (=CC (=O) O) C (=O) O
Molecular Formula
C24H31F3N6O5S
Molecular Weight
572.6 g/mol
Controlled
No

Chemical Information

abt-925 anhydrous

See also: ABT-925 anhydrous free base (has active moiety).

CAS Number220519-07-3
PubChem CID9916103
IUPAC Name(E)-but-2-enedioic acid;2-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
Molecular FormulaC24H31F3N6O5S
Molecular Weight572.6
Topological Polar Surface Area174
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity804
SMILES
CC(C)(C)C1=NC(=CC(=N1)N2CCN(CC2)CCCSC3=NC=CC(=O)N3)C(F)(F)F.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C20H27F3N6OS.C4H4O4/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;5-3(6)1-2-4(7)8/h5-6,13H,4,7-12H2,1-3H3,(H,24,27,30);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
KQMGYGQUUXCWBL-WLHGVMLRSA-N
Chemical Structure
2D Structure
2D structure of abt-925 anhydrous
CAS: 220519-07-3
CID: 9916103
Formula: C24H31F3N6O5S
MW: 572.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight572.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Exact Mass572.20287377
Monoisotopic Mass572.20287377
Topological Polar Surface Area174 Ų
Heavy Atom Count39
Formal Charge0
Complexity804
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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