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Abemaciclib Impurity 1

CAT: 1299-RM-A305001-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A305001-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1627082-92-1
Synonyms
6- ((5-fluoro-4- (4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl) pyrimidin-2-yl) amino) nicotinaldehyde
Molecular Formula
C21H18F2N6O
Molecular Weight
408.41
Target Alternative Name
Abemaciclib
Product Name Synonym
6- ((5-fluoro-4- (4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl) pyrimidin-2-yl) amino) nicotinaldehyde

Chemical Information

6-((5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-yl)amino)nicotinaldehyde
CAS Number1627082-92-1
PubChem CID122225450
IUPAC Name6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbaldehyde
Molecular FormulaC21H18F2N6O
Molecular Weight408.4
XLogP3.3
Topological Polar Surface Area85.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity598
SMILES
CC1=NC2=C(N1C(C)C)C=C(C=C2F)C3=NC(=NC=C3F)NC4=NC=C(C=C4)C=O
InChI
InChI=1S/C21H18F2N6O/c1-11(2)29-12(3)26-20-15(22)6-14(7-17(20)29)19-16(23)9-25-21(28-19)27-18-5-4-13(10-30)8-24-18/h4-11H,1-3H3,(H,24,25,27,28)
InChIKey
AOVBQTMTHDBSCG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-((5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-yl)amino)nicotinaldehyde
CAS: 1627082-92-1
CID: 122225450
Formula: C21H18F2N6O
MW: 408.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.4
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass408.15101554
Monoisotopic Mass408.15101554
Topological Polar Surface Area85.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity598
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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