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BPRCX 714

CAT: 0013-GTR19274586-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274586-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BPRCX 714 is an antagonist of the CXCR4 (CXC chemokine receptor type 4) receptor. It is useful for research in hepatocellular carcinoma.
CAS Number
1892574-13-8
Smiles
O=C (O) CNCCC (=O) N1CCC (NC2=NC (=NC (=C2) C) NCC=3N=NN (C3) CCCNCCCNC4CCCCC4) CC1
Molecular Formula
C30H51N11O3
Molecular Weight
613.81
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[[3-[4-[[2-[[1-[3-[3-(Cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid
CAS Number1892574-13-8
PubChem CID118965395
IUPAC Name2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid
Molecular FormulaC30H51N11O3
Molecular Weight613.8
XLogP-0.4
Topological Polar Surface Area174
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count19
Heavy Atom Count44
Formal Charge0
Complexity826
SMILES
CC1=CC(=NC(=N1)NCC2=CN(N=N2)CCCNCCCNC3CCCCC3)NC4CCN(CC4)C(=O)CCNCC(=O)O
InChI
InChI=1S/C30H51N11O3/c1-23-19-27(36-25-10-17-40(18-11-25)28(42)9-15-32-21-29(43)44)37-30(35-23)34-20-26-22-41(39-38-26)16-6-13-31-12-5-14-33-24-7-3-2-4-8-24/h19,22,24-25,31-33H,2-18,20-21H2,1H3,(H,43,44)(H2,34,35,36,37)
InChIKey
AIETUBHCUYNJHA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[[3-[4-[[2-[[1-[3-[3-(Cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid
CAS: 1892574-13-8
CID: 118965395
Formula: C30H51N11O3
MW: 613.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight613.8
XLogP3-0.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count19
Exact Mass613.41763453
Monoisotopic Mass613.41763453
Topological Polar Surface Area174 Ų
Heavy Atom Count44
Formal Charge0
Complexity826
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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