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SHP394

CAT: 0926-FHD75740-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FHD75740-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2055757-40-7
Smiles
CC1C (C2 (CCN (CC2) C3=NC (=C (C (=O) N3C) SC4=C (N=CC=C4) C (F) (F) F) N) CO1) N
Molecular Formula
C20H25F3N6O2S
Molecular Weight
470.5 g/mol
Controlled
No

Chemical Information

6-Amino-2-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-5-((2-(trifluoromethyl)pyridin-3-yl)thio)pyrimidin-4(3H)-one
CAS Number2055757-40-7
PubChem CID124150499
IUPAC Name6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidin-4-one
Molecular FormulaC20H25F3N6O2S
Molecular Weight470.5
XLogP0.9
Topological Polar Surface Area135
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity812
SMILES
C[C@H]1[C@H](C2(CCN(CC2)C3=NC(=C(C(=O)N3C)SC4=C(N=CC=C4)C(F)(F)F)N)CO1)N
InChI
InChI=1S/C20H25F3N6O2S/c1-11-14(24)19(10-31-11)5-8-29(9-6-19)18-27-16(25)13(17(30)28(18)2)32-12-4-3-7-26-15(12)20(21,22)23/h3-4,7,11,14H,5-6,8-10,24-25H2,1-2H3/t11-,14+/m0/s1
InChIKey
QZHZIDHAIVAHMD-SMDDNHRTSA-N
Chemical Structure
2D Structure
2D structure of 6-Amino-2-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-5-((2-(trifluoromethyl)pyridin-3-yl)thio)pyrimidin-4(3H)-one
CAS: 2055757-40-7
CID: 124150499
Formula: C20H25F3N6O2S
MW: 470.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.5
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass470.17117972
Monoisotopic Mass470.17117972
Topological Polar Surface Area135 Ų
Heavy Atom Count32
Formal Charge0
Complexity812
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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