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GSK-J2

CAT: 0127-BUP13004-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP13004-04Size:50 mg
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CAS Number
1394854-52-4
Purity
=95%
Smiles
O=C(O)CCNC=1N=C(N=C(C1)N2CCC=3C=CC=CC3CC2)C4=CN=CC=C4

Chemical Information

3-[[2-(3-Pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid

3-[[2-(3-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid is an organonitrogen heterocyclic compound.

CAS Number1394854-52-4
PubChem CID73010924
IUPAC Name3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid
Molecular FormulaC22H23N5O2
Molecular Weight389.4
XLogP3.6
Topological Polar Surface Area91.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity517
SMILES
C1CN(CCC2=CC=CC=C21)C3=NC(=NC(=C3)NCCC(=O)O)C4=CN=CC=C4
InChI
InChI=1S/C22H23N5O2/c28-21(29)7-11-24-19-14-20(26-22(25-19)18-6-3-10-23-15-18)27-12-8-16-4-1-2-5-17(16)9-13-27/h1-6,10,14-15H,7-9,11-13H2,(H,28,29)(H,24,25,26)
InChIKey
LJIFOCRGDDQFJF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-[[2-(3-Pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid
CAS: 1394854-52-4
CID: 73010924
Formula: C22H23N5O2
MW: 389.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight389.4
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass389.18517499
Monoisotopic Mass389.18517499
Topological Polar Surface Area91.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity517
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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