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BMS-833923

CAT: 0127-BUP15461-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP15461-02Size:10 mg
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CAS Number
1059734-66-5
Synonyms
XL-139
Purity
=98%
Smiles
CNCc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccccc4n3)cc2)c1

Chemical Information

Bms-833923

an Smo inhibitor

CAS Number1059734-66-5
PubChem CID57662985
IUPAC NameN-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
Molecular FormulaC30H27N5O
Molecular Weight473.6
XLogP5.7
Topological Polar Surface Area78.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity689
SMILES
CC1=C(C=C(C=C1)CNC)NC(=O)C2=CC=C(C=C2)NC3=NC4=CC=CC=C4C(=N3)C5=CC=CC=C5
InChI
InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35)
InChIKey
KLRRGBHZCJLIEL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bms-833923
CAS: 1059734-66-5
CID: 57662985
Formula: C30H27N5O
MW: 473.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight473.6
XLogP35.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass473.22156050
Monoisotopic Mass473.22156050
Topological Polar Surface Area78.9 Ų
Heavy Atom Count36
Formal Charge0
Complexity689
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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