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Abemaciclib Impurity 9

CAT: 1596-AR-A05188-05Size: 150Dry Ice: NoHazardous: No
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CAT#:1596-AR-A05188-05Size:150
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1648707-16-7
Synonyms
(6- ((5-fluoro-4- (4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl) pyrimidin-2-yl) amino) pyridin-3-yl) methanol
Molecular Formula
C21H20F2N6O
Molecular Weight
410.43
API Name
Abemaciclib

Chemical Information

Ehq972dag6
CAS Number1648707-16-7
PubChem CID141736308
IUPAC Name[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
Molecular FormulaC21H20F2N6O
Molecular Weight410.4
XLogP2.9
Topological Polar Surface Area88.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity572
SMILES
CC1=NC2=C(N1C(C)C)C=C(C=C2F)C3=NC(=NC=C3F)NC4=NC=C(C=C4)CO
InChI
InChI=1S/C21H20F2N6O/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/h4-9,11,30H,10H2,1-3H3,(H,24,25,27,28)
InChIKey
ACVBSYVEBTUCCX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ehq972dag6
CAS: 1648707-16-7
CID: 141736308
Formula: C21H20F2N6O
MW: 410.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.4
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass410.16666561
Monoisotopic Mass410.16666561
Topological Polar Surface Area88.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity572
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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