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LY2835219 (abemaciclib) 1000mg

CAT: 0628-A12989-1000Size: 1000 mgDry Ice: NoHazardous: No
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CAT#:0628-A12989-1000Size:1000 mg
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CAS Number
1231929-97-7

Chemical Information

Abemaciclib

Abemaciclib is a cell cycle inhibitor selective for CDK4/6 with IC50 of 2 nM and 10 nM in cell-free assays, respectively.

CAS Number1231929-97-7
PubChem CID46220502
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
Molecular FormulaC27H32F2N8
Molecular Weight506.6
XLogP3.8
Topological Polar Surface Area75
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity723
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
InChI
InChI=1S/C27H32F2N8/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/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
InChIKey
UZWDCWONPYILKI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Abemaciclib
CAS: 1231929-97-7
CID: 46220502
Formula: C27H32F2N8
MW: 506.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.6
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass506.27179938
Monoisotopic Mass506.27179938
Topological Polar Surface Area75 Ų
Heavy Atom Count37
Formal Charge0
Complexity723
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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