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Crozbaciclib fumarate

CAT: 0931-T72393-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T72393-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2567494-39-5
Target
Others, CDK
Related Pathways
Cell Cycle/Checkpoint, Others
Bioactivity
Crozbaciclib fumarate is a CDK4/6 inhibitor with IC50 values of 3 and 1 nM, respectively.
Smiles
C(=C/C(O)=O)\C(O)=O.CC=1C2(C=3C(N1)=C(F)C=C(C3)C4=NC(NC5=CC=C(C=N5)C6CCN(C)CC6)=NC=C4F)CCCC2
Molecular Formula
C32H34F2N6O4
Molecular Weight
604.65
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Crozbaciclib fumarate
CAS Number2567494-39-5
PubChem CID168265376
IUPAC Name(E)-but-2-enedioic acid;5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine
Molecular FormulaC32H34F2N6O4
Molecular Weight604.6
Topological Polar Surface Area141
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count44
Formal Charge0
Complexity914
SMILES
CC1=NC2=C(C13CCCC3)C=C(C=C2F)C4=NC(=NC=C4F)NC5=NC=C(C=C5)C6CCN(CC6)C.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C28H30F2N6.C4H4O4/c1-17-28(9-3-4-10-28)21-13-20(14-22(29)26(21)33-17)25-23(30)16-32-27(35-25)34-24-6-5-19(15-31-24)18-7-11-36(2)12-8-18;5-3(6)1-2-4(7)8/h5-6,13-16,18H,3-4,7-12H2,1-2H3,(H,31,32,34,35);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
DJHWABVQPGVLAK-WLHGVMLRSA-N
Chemical Structure
2D Structure
2D structure of Crozbaciclib fumarate
CAS: 2567494-39-5
CID: 168265376
Formula: C32H34F2N6O4
MW: 604.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight604.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass604.26095991
Monoisotopic Mass604.26095991
Topological Polar Surface Area141 Ų
Heavy Atom Count44
Formal Charge0
Complexity914
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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