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Abemaciclib metabolite M20

CAT: 0127-BUP07102-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07102-01Size:5 mg
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CAS Number
2138499-06-4
Synonyms
CDK4/6-IN-4, LSN3106726
Purity
=98%
Smiles
CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(CO)n(C(C)C)c4c3)nc2)CC1

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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HY-126534A-01Abemaciclib metabolite M18 (hydrochloride)
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