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Bosutinib analog-1

CAT: 0013-GTR19274838-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274838-01Size:50 mg
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Description
Bosutinibanalog-1 (compound 74) is an orally active analog of Bosutinib, and it is applicable for leukemia research.
CAS Number
2468737-92-8
Smiles
N#CC1=CN=C2C=C (OCCCN3CCN (C) CC3) C (OC) =CC2=C1NC4=CC (O) =C (Cl) C=C4Cl
Molecular Formula
C25H27Cl2N5O3
Molecular Weight
516.42
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Bosutinib Impurity 18
CAS Number2468737-92-8
PubChem CID58741058
IUPAC Name4-(2,4-dichloro-5-hydroxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
Molecular FormulaC25H27Cl2N5O3
Molecular Weight516.4
XLogP5.1
Topological Polar Surface Area93.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count35
Formal Charge0
Complexity718
SMILES
CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)O)C#N)OC
InChI
InChI=1S/C25H27Cl2N5O3/c1-31-5-7-32(8-6-31)4-3-9-35-24-13-20-17(10-23(24)34-2)25(16(14-28)15-29-20)30-21-12-22(33)19(27)11-18(21)26/h10-13,15,33H,3-9H2,1-2H3,(H,29,30)
InChIKey
YYESZVWUYKQMLK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bosutinib Impurity 18
CAS: 2468737-92-8
CID: 58741058
Formula: C25H27Cl2N5O3
MW: 516.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.4
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass515.1490951
Monoisotopic Mass515.1490951
Topological Polar Surface Area93.9 Ų
Heavy Atom Count35
Formal Charge0
Complexity718
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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