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CDK9-IN-14

CAT: 0607-BA3853-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA3853-5Size:5 mg
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CAS Number
2650640-17-6
Molecular Formula
C21H23F2N3O4
Molecular Weight
419.42
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Cdk9-IN-14
CAS Number2650640-17-6
PubChem CID156492075
IUPAC Namecis-(1S,3R)-N-[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-3-[(2-hydroxyacetyl)amino]cyclohexane-1-carboxamide
Molecular FormulaC21H23F2N3O4
Molecular Weight419.4
XLogP2.1
Topological Polar Surface Area101
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity597
SMILES
COC1=C(C=CC(=C1)F)C2=CC(=NC=C2F)NC(=O)[C@H]3CCC[C@H](C3)NC(=O)CO
InChI
InChI=1S/C21H23F2N3O4/c1-30-18-8-13(22)5-6-15(18)16-9-19(24-10-17(16)23)26-21(29)12-3-2-4-14(7-12)25-20(28)11-27/h5-6,8-10,12,14,27H,2-4,7,11H2,1H3,(H,25,28)(H,24,26,29)/t12-,14+/m0/s1
InChIKey
KIRQDLPHJNLSDF-GXTWGEPZSA-N
Chemical Structure
2D Structure
2D structure of Cdk9-IN-14
CAS: 2650640-17-6
CID: 156492075
Formula: C21H23F2N3O4
MW: 419.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight419.4
XLogP32.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass419.16566255
Monoisotopic Mass419.16566255
Topological Polar Surface Area101 Ų
Heavy Atom Count30
Formal Charge0
Complexity597
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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