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LEE 011-d6

CAT: 0572-TRC-L321002-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-L321002-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1328934-40-2
Synonyms
LEE 011-d6
Hazard Statement
Suspected of damaging fertility or the unborn child; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
[2H]C([2H])([2H])N(C(=O)c1cc2cnc(Nc3ccc(cn3)N4CCNCC4)nc2n1C5CCCC5)C([2H])([2H])[2H]
Molecular Formula
C23 D6 H24 N8 O
Molecular Weight
440.574
InChI
InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)/i1D3,2D3
Additionnal Information
IUPAC name: 7-cyclopentyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]-N,N-bis(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Ribociclib D6
CAS Number1328934-40-2
PubChem CID53348205
IUPAC Name7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]-N,N-bis(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
Molecular FormulaC23H30N8O
Molecular Weight440.6
XLogP2.2
Topological Polar Surface Area91.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity635
SMILES
[2H]C([2H])([2H])N(C(=O)C1=CC2=CN=C(N=C2N1C3CCCC3)NC4=NC=C(C=C4)N5CCNCC5)C([2H])([2H])[2H]
InChI
InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)/i1D3,2D3
InChIKey
RHXHGRAEPCAFML-WFGJKAKNSA-N
Chemical Structure
2D Structure
2D structure of Ribociclib D6
CAS: 1328934-40-2
CID: 53348205
Formula: C23H30N8O
MW: 440.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.6
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass440.29191809
Monoisotopic Mass440.29191809
Topological Polar Surface Area91.2 Ų
Heavy Atom Count32
Formal Charge0
Complexity635
Isotope Atom Count6
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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