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GSK1379725A 5mg

CAT: 0628-A19406-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A19406-5Size:5 mg
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CAS Number
1802251-00-8

Chemical Information

Methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate
CAS Number1802251-00-8
PubChem CID44525934
IUPAC Namemethyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate
Molecular FormulaC23H23FN6O3
Molecular Weight450.5
XLogP3.4
Topological Polar Surface Area108
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity662
SMILES
COC(=O)C1=CC(=CC=C1)NC(=O)NC2CCN(C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)F
InChI
InChI=1S/C23H23FN6O3/c1-33-21(31)15-3-2-4-18(13-15)27-23(32)28-19-10-12-30(14-19)20-9-11-25-22(29-20)26-17-7-5-16(24)6-8-17/h2-9,11,13,19H,10,12,14H2,1H3,(H,25,26,29)(H2,27,28,32)
InChIKey
LLVPDBRSUHNJQQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate
CAS: 1802251-00-8
CID: 44525934
Formula: C23H23FN6O3
MW: 450.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.5
XLogP33.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass450.18156678
Monoisotopic Mass450.18156678
Topological Polar Surface Area108 Ų
Heavy Atom Count33
Formal Charge0
Complexity662
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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BA4741-1GSK1379725A
HY-145431(S) -GSK1379725A

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