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BRD4/CK2-IN-1 50mg

CAT: 0628-A24424-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A24424-50Size:50 mg
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CAS Number
2756851-99-5

Chemical Information

Brd4/CK2-IN-1
CAS Number2756851-99-5
PubChem CID162641712
IUPAC NameN-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenoxy]acetamide
Molecular FormulaC29H30ClN5O5
Molecular Weight564.0
XLogP3.7
Topological Polar Surface Area105
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity907
SMILES
CN1CCN(CC1)C2=C(C=C(C=C2)NC(=O)COC3=CC=C(C=C3)C4=NC5=C(C(=CC(=C5)OC)OC)C(=O)N4)Cl
InChI
InChI=1S/C29H30ClN5O5/c1-34-10-12-35(13-11-34)24-9-6-19(14-22(24)30)31-26(36)17-40-20-7-4-18(5-8-20)28-32-23-15-21(38-2)16-25(39-3)27(23)29(37)33-28/h4-9,14-16H,10-13,17H2,1-3H3,(H,31,36)(H,32,33,37)
InChIKey
UZWCUBDJHDWTFV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Brd4/CK2-IN-1
CAS: 2756851-99-5
CID: 162641712
Formula: C29H30ClN5O5
MW: 564.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.0
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass563.1935468
Monoisotopic Mass563.1935468
Topological Polar Surface Area105 Ų
Heavy Atom Count40
Formal Charge0
Complexity907
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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