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Danusertib (PHA-739358) 500mg

CAT: 0628-A10715-500Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0628-A10715-500Size:500 mg
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CAS Number
827318-97-8

Chemical Information

Danusertib

N-[5-[(2R)-2-methoxy-1-oxo-2-phenylethyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methyl-1-piperazinyl)benzamide is a member of piperazines.

CAS Number827318-97-8
PubChem CID11442891
IUPAC NameN-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
Molecular FormulaC26H30N6O3
Molecular Weight474.6
XLogP1.8
Topological Polar Surface Area93.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity731
SMILES
CN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3=NNC4=C3CN(C4)C(=O)[C@@H](C5=CC=CC=C5)OC
InChI
InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1
InChIKey
XKFTZKGMDDZMJI-HSZRJFAPSA-N
Chemical Structure
2D Structure
2D structure of Danusertib
CAS: 827318-97-8
CID: 11442891
Formula: C26H30N6O3
MW: 474.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.6
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass474.23793884
Monoisotopic Mass474.23793884
Topological Polar Surface Area93.8 Ų
Heavy Atom Count35
Formal Charge0
Complexity731
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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