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Abemaciclib Impurity 26

CAT: 1299-RM-A305026-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A305026-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1231930-57-6
Synonyms
5-fluoro-4- (4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl) -N- (5- (piperazin-1-ylmethyl) pyridin-2-yl) pyrimidin-2-amine
Molecular Formula
C25H28F2N8
Molecular Weight
478.55
Target Alternative Name
Abemaciclib
Product Name Synonym
5-fluoro-4- (4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl) -N- (5- (piperazin-1-ylmethyl) pyridin-2-yl) pyrimidin-2-amine

Chemical Information

Abemaciclib metabolite M2
CAS Number1231930-57-6
PubChem CID59376686
IUPAC Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
Molecular FormulaC25H28F2N8
Molecular Weight478.5
XLogP3
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity680
SMILES
CC1=NC2=C(N1C(C)C)C=C(C=C2F)C3=NC(=NC=C3F)NC4=NC=C(C=C4)CN5CCNCC5
InChI
InChI=1S/C25H28F2N8/c1-15(2)35-16(3)31-24-19(26)10-18(11-21(24)35)23-20(27)13-30-25(33-23)32-22-5-4-17(12-29-22)14-34-8-6-28-7-9-34/h4-5,10-13,15,28H,6-9,14H2,1-3H3,(H,29,30,32,33)
InChIKey
IXGZDCRFGCEEBU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Abemaciclib metabolite M2
CAS: 1231930-57-6
CID: 59376686
Formula: C25H28F2N8
MW: 478.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.5
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass478.24049925
Monoisotopic Mass478.24049925
Topological Polar Surface Area83.8 Ų
Heavy Atom Count35
Formal Charge0
Complexity680
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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