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BTK inhibitor 10

CAT: 0931-T10627-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T10627-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2241732-30-7
Target
Others, BTK
Related Pathways
Angiogenesis, Tyrosine Kinase/Adaptors, Others
Bioactivity
BTK inhibitor 10 is a potent and orally active compound with potential applications in rheumatoid arthritis treatment.
Smiles
C=CC(=O)Nc1cccc(Oc2ncnc3[nH]c(cc23)-c2ccc(cc2)N2CCOCC2)c1
Molecular Formula
C25H23N5O3
Molecular Weight
441.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

BTK inhibitor 10
CAS Number2241732-30-7
PubChem CID134827871
IUPAC NameN-[3-[[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
Molecular FormulaC25H23N5O3
Molecular Weight441.5
XLogP3.7
Topological Polar Surface Area92.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity664
SMILES
C=CC(=O)NC1=CC(=CC=C1)OC2=NC=NC3=C2C=C(N3)C4=CC=C(C=C4)N5CCOCC5
InChI
InChI=1S/C25H23N5O3/c1-2-23(31)28-18-4-3-5-20(14-18)33-25-21-15-22(29-24(21)26-16-27-25)17-6-8-19(9-7-17)30-10-12-32-13-11-30/h2-9,14-16H,1,10-13H2,(H,28,31)(H,26,27,29)
InChIKey
KLSYFSMLPFKXDQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of BTK inhibitor 10
CAS: 2241732-30-7
CID: 134827871
Formula: C25H23N5O3
MW: 441.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.5
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass441.18008961
Monoisotopic Mass441.18008961
Topological Polar Surface Area92.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity664
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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