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GNE-1858

CAT: 0607-BA6483-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA6483-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2680616-96-8
Form
A solid
Molecular Formula
C21H26F2N8
Molecular Weight
428.48
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

CID 146026186
CAS Number2680616-96-8
PubChem CID146026186
IUPAC NameN-[2-(3,3-difluoropyrrolidin-1-yl)-6-pyrrolidin-3-ylpyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine
Molecular FormulaC21H26F2N8
Molecular Weight428.5
XLogP2.7
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity622
SMILES
CC(C)N1C2=CC(=NC=C2C=N1)NC3=NC(=NC(=C3)C4CCNC4)N5CCC(C5)(F)F
InChI
InChI=1S/C21H26F2N8/c1-13(2)31-17-8-18(25-10-15(17)11-26-31)28-19-7-16(14-3-5-24-9-14)27-20(29-19)30-6-4-21(22,23)12-30/h7-8,10-11,13-14,24H,3-6,9,12H2,1-2H3,(H,25,27,28,29)
InChIKey
JKPAJCPZQIJPPS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 146026186
CAS: 2680616-96-8
CID: 146026186
Formula: C21H26F2N8
MW: 428.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.5
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass428.22484919
Monoisotopic Mass428.22484919
Topological Polar Surface Area83.8 Ų
Heavy Atom Count31
Formal Charge0
Complexity622
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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