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Dinaciclib (SCH 727965) 2mg

CAT: 0628-A11129-2Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0628-A11129-2Size:2 mg
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CAS Number
779353-01-4

Chemical Information

Dinaciclib

Dinaciclib is a pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine substituted by ethyl, (2S)-2-(2-hydroxyethyl)piperidin-1-yl, and [(1-oxidopyridin-3-yl)methyl]amino groups at positions 3, 5, and 7, respectively. It is a potent pan-cyclin dependent kinase inhibitor that exhibits antineoplastic activity. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a primary alcohol, a member of piperidines, a member of pyridine N-oxides, a pyrazolopyrimidine, a secondary amino compound and a tertiary amino compound.

CAS Number779353-01-4
PubChem CID46926350
IUPAC Name2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
Molecular FormulaC21H28N6O2
Molecular Weight396.5
XLogP1.9
Topological Polar Surface Area91.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity512
SMILES
CCC1=C2N=C(C=C(N2N=C1)NCC3=C[N+](=CC=C3)[O-])N4CCCC[C@H]4CCO
InChI
InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1
InChIKey
PIMQWRZWLQKKBJ-SFHVURJKSA-N
Chemical Structure
2D Structure
2D structure of Dinaciclib
CAS: 779353-01-4
CID: 46926350
Formula: C21H28N6O2
MW: 396.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.5
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass396.22737416
Monoisotopic Mass396.22737416
Topological Polar Surface Area91.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity512
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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