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Abemaciclib Impurity 15

CAT: 1596-AR-A05193-04Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A05193-04Size:100 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2138499-06-4
Synonyms
(6- (2- ((5- ((4-Ethylpiperazin-1-yl) methyl) pyridin-2-yl) amino) -5-fluoropyrimidin-4-yl) -4-fluoro-1-isopropyl-1H-benzo[d]imidazol-2-yl) methanol
Molecular Formula
C27H32F2N8O
Molecular Weight
522.60
API Name
Abemaciclib

Chemical Information

Abemaciclib metabolite M20
CAS Number2138499-06-4
PubChem CID139600311
IUPAC Name[6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]methanol
Molecular FormulaC27H32F2N8O
Molecular Weight522.6
XLogP2.6
Topological Polar Surface Area95.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity744
SMILES
CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)CO)F
InChI
InChI=1S/C27H32F2N8O/c1-4-35-7-9-36(10-8-35)15-18-5-6-23(30-13-18)32-27-31-14-21(29)25(34-27)19-11-20(28)26-22(12-19)37(17(2)3)24(16-38)33-26/h5-6,11-14,17,38H,4,7-10,15-16H2,1-3H3,(H,30,31,32,34)
InChIKey
KUJBDJBMXOTNIT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Abemaciclib metabolite M20
CAS: 2138499-06-4
CID: 139600311
Formula: C27H32F2N8O
MW: 522.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.6
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass522.26671400
Monoisotopic Mass522.26671400
Topological Polar Surface Area95.2 Ų
Heavy Atom Count38
Formal Charge0
Complexity744
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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