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XMD 8-92 (free base)

CAT: 0024-sc-364068BSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-364068BSize:100 mg
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CAS Number
1234480-50-2

Chemical Information

Xmd8-92

XMD8-92 is a dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a [2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino substituent. It is an inhibitor of the BMK1 kinase pathway. It has a role as a protein kinase inhibitor.

CAS Number1234480-50-2
PubChem CID46843772
IUPAC Name2-[2-ethoxy-4-(4-hydroxypiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
Molecular FormulaC26H30N6O3
Molecular Weight474.6
XLogP3.5
Topological Polar Surface Area94.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity719
SMILES
CCOC1=C(C=CC(=C1)N2CCC(CC2)O)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C
InChI
InChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)
InChIKey
QAPAJIZPZGWAND-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Xmd8-92
CAS: 1234480-50-2
CID: 46843772
Formula: C26H30N6O3
MW: 474.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.6
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass474.23793884
Monoisotopic Mass474.23793884
Topological Polar Surface Area94.1 Ų
Heavy Atom Count35
Formal Charge0
Complexity719
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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