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BAY-1251152 2mg

CAT: 0628-A17029-2Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0628-A17029-2Size:2 mg
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CAS Number
1610358-56-9

Chemical Information

((2-((5-Fluoro-4-(4-fluoro-2-methoxyphenyl)pyridin-2-yl)amino)pyridin-4-yl)methyl)(imino)(methyl)-l6-sulfanone

Enitociclib is a member of the class of aminopyridines that is pyridine substituted by {4-[(S-methylsulfonimidoyl)methyl]pyridin-2-yl}amino, 4-fluoro-2-methoxyphenyl, and fluoro groups at positions 2, 4, and 5, respectively. It is an inhibitor of cyclin-dependent kinase 9 that exhibits antineoplastic activity. It has a role as an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a monomethoxybenzene, a sulfoximide, an aminopyridine, a biaryl and a member of monofluorobenzenes.

CAS Number1610358-56-9
PubChem CID74767009
IUPAC Name5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyridin-2-amine
Molecular FormulaC19H18F2N4O2S
Molecular Weight404.4
XLogP4.2
Topological Polar Surface Area96.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity619
SMILES
COC1=C(C=CC(=C1)F)C2=CC(=NC=C2F)NC3=NC=CC(=C3)CS(=N)(=O)C
InChI
InChI=1S/C19H18F2N4O2S/c1-27-17-8-13(20)3-4-14(17)15-9-19(24-10-16(15)21)25-18-7-12(5-6-23-18)11-28(2,22)26/h3-10,22H,11H2,1-2H3,(H,23,24,25)
InChIKey
YZCUMZWULWOUMD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ((2-((5-Fluoro-4-(4-fluoro-2-methoxyphenyl)pyridin-2-yl)amino)pyridin-4-yl)methyl)(imino)(methyl)-l6-sulfanone
CAS: 1610358-56-9
CID: 74767009
Formula: C19H18F2N4O2S
MW: 404.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.4
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass404.11185333
Monoisotopic Mass404.11185333
Topological Polar Surface Area96.3 Ų
Heavy Atom Count28
Formal Charge0
Complexity619
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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