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GSK1838705A 5mg

CAT: 0628-A11175-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A11175-5Size:5 mg
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CAS Number
1116235-97-2

Chemical Information

2-((2-((1-(2-(Dimethylamino)acetyl)-5-methoxyindolin-6-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluoro-N-methylbenzamide

2-[[2-[[1-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.

CAS Number1116235-97-2
PubChem CID25182616
IUPAC Name2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
Molecular FormulaC27H29FN8O3
Molecular Weight532.6
XLogP3.8
Topological Polar Surface Area128
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity867
SMILES
CNC(=O)C1=C(C=CC=C1F)NC2=NC(=NC3=C2C=CN3)NC4=C(C=C5CCN(C5=C4)C(=O)CN(C)C)OC
InChI
InChI=1S/C27H29FN8O3/c1-29-26(38)23-17(28)6-5-7-18(23)31-25-16-8-10-30-24(16)33-27(34-25)32-19-13-20-15(12-21(19)39-4)9-11-36(20)22(37)14-35(2)3/h5-8,10,12-13H,9,11,14H2,1-4H3,(H,29,38)(H3,30,31,32,33,34)
InChIKey
HZTYDQRUAWIZRE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-((2-((1-(2-(Dimethylamino)acetyl)-5-methoxyindolin-6-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluoro-N-methylbenzamide
CAS: 1116235-97-2
CID: 25182616
Formula: C27H29FN8O3
MW: 532.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.6
XLogP33.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass532.23466498
Monoisotopic Mass532.23466498
Topological Polar Surface Area128 Ų
Heavy Atom Count39
Formal Charge0
Complexity867
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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