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SHP389

CAT: 0127-BUP21209-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP21209-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2235394-90-6
Synonyms
SHP 389
MDL Number
MFCD34167495
Purity
=98%
Smiles
N[C@H]1C2(CCN(CC2)C3=NC=4C(C(=O)N3C)=C(NN4)C=5C(Cl)=C(NC6CC6)N=CC5)CO[C@H]1C

Chemical Information

6-((3S,4S)-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-(3-chloro-2-(cyclopropylamino)pyridin-4-yl)-5-methyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CAS Number2235394-90-6
PubChem CID124147932
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[3-chloro-2-(cyclopropylamino)-4-pyridinyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
Molecular FormulaC23H29ClN8O2
Molecular Weight485.0
XLogP1.4
Topological Polar Surface Area125
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity832
SMILES
C[C@H]1[C@H](C2(CCN(CC2)C3=NC4=NNC(=C4C(=O)N3C)C5=C(C(=NC=C5)NC6CC6)Cl)CO1)N
InChI
InChI=1S/C23H29ClN8O2/c1-12-18(25)23(11-34-12)6-9-32(10-7-23)22-28-19-15(21(33)31(22)2)17(29-30-19)14-5-8-26-20(16(14)24)27-13-3-4-13/h5,8,12-13,18H,3-4,6-7,9-11,25H2,1-2H3,(H,26,27)(H,29,30)/t12-,18+/m0/s1
InChIKey
URUPFUYPXLMTMT-KPZWWZAWSA-N
Chemical Structure
2D Structure
2D structure of 6-((3S,4S)-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-(3-chloro-2-(cyclopropylamino)pyridin-4-yl)-5-methyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CAS: 2235394-90-6
CID: 124147932
Formula: C23H29ClN8O2
MW: 485.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight485.0
XLogP31.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass484.2101999
Monoisotopic Mass484.2101999
Topological Polar Surface Area125 Ų
Heavy Atom Count34
Formal Charge0
Complexity832
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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