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CAY10589

CAT: 0013-GTR19200493-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200493-02Size:5 mg
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Description
CAY10589
CAS Number
1077626-52-8
Field of Research
Immunology & Inflammation
Smiles
S (C (CCCCCC) C (O) =O) C=1N=C (NCC2=CC=C (C=C2) C3=CC=CC=C3) C=C (Cl) N1
Molecular Formula
C25H28ClN3O2S
Molecular Weight
470.03
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[(4-{[([1,1'-Biphenyl]-4-yl)methyl]amino}-6-chloropyrimidin-2-yl)sulfanyl]octanoic acid

CAY10589 is a member of biphenyls.

CAS Number1077626-52-8
PubChem CID25147690
IUPAC Name2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyloctanoic acid
Molecular FormulaC25H28ClN3O2S
Molecular Weight470.0
XLogP8
Topological Polar Surface Area100
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count32
Formal Charge0
Complexity541
SMILES
CCCCCCC(C(=O)O)SC1=NC(=CC(=N1)Cl)NCC2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C25H28ClN3O2S/c1-2-3-4-8-11-21(24(30)31)32-25-28-22(26)16-23(29-25)27-17-18-12-14-20(15-13-18)19-9-6-5-7-10-19/h5-7,9-10,12-16,21H,2-4,8,11,17H2,1H3,(H,30,31)(H,27,28,29)
InChIKey
FQMPYBCEABTPIK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[(4-{[([1,1'-Biphenyl]-4-yl)methyl]amino}-6-chloropyrimidin-2-yl)sulfanyl]octanoic acid
CAS: 1077626-52-8
CID: 25147690
Formula: C25H28ClN3O2S
MW: 470.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.0
XLogP38
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass469.1590760
Monoisotopic Mass469.1590760
Topological Polar Surface Area100 Ų
Heavy Atom Count32
Formal Charge0
Complexity541
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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