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N-Deshydroxyethyl Dasatinib-d8

CAT: 0572-TRC-D290002-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D290002-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1189998-96-6
Synonyms
N-(2-Chloro-6-methylphenyl)-2-[[2-methyl-6-(1-piperazinyl-d8)-4-pyrimidinyl]amino]-5-thiazolecarboxamide; Dasatinib Metabolite M4-d8
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(c2cc(Cc3ncc(s3)C(=O)Nc4c(C)cccc4Cl)nc(C)n2)C1([2H])[2H]
Molecular Formula
C21 D8 H15 Cl N6 O S
Molecular Weight
451.01
InChI
InChI=1S/C21H23ClN6OS/c1-13-4-3-5-16(22)20(13)27-21(29)17-12-24-19(30-17)11-15-10-18(26-14(2)25-15)28-8-6-23-7-9-28/h3-5,10,12,23H,6-9,11H2,1-2H3,(H,27,29)/i6D2,7D2,8D2,9D2
Additionnal Information
IUPAC name: N-(2-chloro-6-methyl-phenyl)-2-[[2-methyl-6-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)pyrimidin-4-yl]methyl]thiazole-5-carboxamide
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

N-Deshydroxyethyl Dasatinib-d8
CAS Number1189998-96-6
PubChem CID46781135
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
Molecular FormulaC20H22ClN7OS
Molecular Weight452.0
XLogP3.8
Topological Polar Surface Area123
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity581
SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])C2=NC(=NC(=C2)NC3=NC=C(S3)C(=O)NC4=C(C=CC=C4Cl)C)C)([2H])[2H])[2H]
InChI
InChI=1S/C20H22ClN7OS/c1-12-4-3-5-14(21)18(12)27-19(29)15-11-23-20(30-15)26-16-10-17(25-13(2)24-16)28-8-6-22-7-9-28/h3-5,10-11,22H,6-9H2,1-2H3,(H,27,29)(H,23,24,25,26)/i6D2,7D2,8D2,9D2
InChIKey
DOBZFFWLHXORTB-COMRDEPKSA-N
Chemical Structure
2D Structure
2D structure of N-Deshydroxyethyl Dasatinib-d8
CAS: 1189998-96-6
CID: 46781135
Formula: C20H22ClN7OS
MW: 452.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.0
XLogP33.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass451.1797212
Monoisotopic Mass451.1797212
Topological Polar Surface Area123 Ų
Heavy Atom Count30
Formal Charge0
Complexity581
Isotope Atom Count8
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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