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N-Desmethyl Imatinib-d8

CAT: 1299-RM-I132042-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I132042-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1185103-28-9
Synonyms
N- (4-methyl-3- ((4- (pyridin-3-yl) pyrimidin-2-yl) amino) phenyl) -4- ((piperazin-1-yl-2,2,3,3,5,5,6,6-d8) methyl) benzamide
Molecular Formula
C28H21D8N7O
Molecular Weight
487.64
Target Alternative Name
Imatinib
Product Name Synonym
N-Desmethyl Imatinib-d8

Chemical Information

N-Desmethyl Imatinib-d8
CAS Number1185103-28-9
PubChem CID44816894
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methyl]benzamide
Molecular FormulaC28H29N7O
Molecular Weight487.6
XLogP3
Topological Polar Surface Area95.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity679
SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])CC2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5)([2H])[2H])[2H]
InChI
InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)/i13D2,14D2,15D2,16D2
InChIKey
BQQYXPHRXIZMDM-DBVREXLBSA-N
Chemical Structure
2D Structure
2D structure of N-Desmethyl Imatinib-d8
CAS: 1185103-28-9
CID: 44816894
Formula: C28H29N7O
MW: 487.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight487.6
XLogP33
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass487.29357254
Monoisotopic Mass487.29357254
Topological Polar Surface Area95.1 Ų
Heavy Atom Count36
Formal Charge0
Complexity679
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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