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Abemaciclib Mesylate

CAT: 1596-AR-A01023-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A01023-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1231930-82-7
Synonyms
N- (5- ((4-ethylpiperazin-1-yl) methyl) pyridin-2-yl) -5-fluoro-4- (4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl) pyrimidin-2-amine methanesulfonate
Molecular Formula
C27H32F2N8. CH4O3S
Molecular Weight
506.61 96.11
API Name
Abemaciclib

Chemical Information

Abemaciclib Mesylate

Abemaciclib Mesylate is the mesylate salt of abemaciclib, an orally available cyclin-dependent kinase (CDK) inhibitor that targets the cyclin D1-CDK4 and cyclin D3-CDK6 cell cycle pathway, with potential antineoplastic activity. Abemaciclib specifically inhibits CDK4 and 6, thereby inhibiting retinoblastoma (Rb) protein phosphorylation in early G1. Inhibition of Rb phosphorylation prevents CDK-mediated G1-S phase transition, thereby arresting the cell cycle in the G1 phase, suppressing DNA synthesis and inhibiting cancer cell growth. Overexpression of the serine/threonine kinases CDK4/6, as seen in certain types of cancer, causes cell cycle deregulation.

CAS Number1231930-82-7
PubChem CID71576678
IUPAC NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;methanesulfonic acid
Molecular FormulaC28H36F2N8O3S
Molecular Weight602.7
Topological Polar Surface Area138
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity815
SMILES
CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F.CS(=O)(=O)O
InChI
InChI=1S/C27H32F2N8.CH4O3S/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26;1-5(2,3)4/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34);1H3,(H,2,3,4)
InChIKey
NCJPFQPEVDHJAZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Abemaciclib Mesylate
CAS: 1231930-82-7
CID: 71576678
Formula: C28H36F2N8O3S
MW: 602.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight602.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass602.25991454
Monoisotopic Mass602.25991454
Topological Polar Surface Area138 Ų
Heavy Atom Count42
Formal Charge0
Complexity815
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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