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BCR-ABL-IN-1 100mg

CAT: 0628-A12496-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A12496-100Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
188260-50-6

Chemical Information

Bcr-abl-IN-1
CAS Number188260-50-6
PubChem CID9847014
IUPAC Name4-[1-(3-aminopropyl)indol-4-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
Molecular FormulaC23H21F4N5O
Molecular Weight459.4
XLogP4.8
Topological Polar Surface Area78
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity615
SMILES
C1=CC(=CC(=C1)OC(C(F)F)(F)F)NC2=NC=CC(=N2)C3=C4C=CN(C4=CC=C3)CCCN
InChI
InChI=1S/C23H21F4N5O/c24-21(25)23(26,27)33-16-5-1-4-15(14-16)30-22-29-11-8-19(31-22)17-6-2-7-20-18(17)9-13-32(20)12-3-10-28/h1-2,4-9,11,13-14,21H,3,10,12,28H2,(H,29,30,31)
InChIKey
HNAIZJDQDDXEGC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bcr-abl-IN-1
CAS: 188260-50-6
CID: 9847014
Formula: C23H21F4N5O
MW: 459.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.4
XLogP34.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass459.16822296
Monoisotopic Mass459.16822296
Topological Polar Surface Area78 Ų
Heavy Atom Count33
Formal Charge0
Complexity615
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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