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Btk inhibitor 2 2mg

CAT: 0628-A17057-2Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0628-A17057-2Size:2 mg
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CAS Number
1558036-85-3

Chemical Information

Btk inhibitor 2
CAS Number1558036-85-3
PubChem CID75204377
IUPAC Name5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
Molecular FormulaC24H25N5O3
Molecular Weight431.5
XLogP3
Topological Polar Surface Area116
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity675
SMILES
C=CC(=O)N1CCC[C@H](C1)N2C(=C(C(=N2)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N)N
InChI
InChI=1S/C24H25N5O3/c1-2-20(30)28-14-6-7-17(15-28)29-23(25)21(24(26)31)22(27-29)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15,25H2,(H2,26,31)/t17-/m1/s1
InChIKey
WTLRSSATGYETCG-QGZVFWFLSA-N
Chemical Structure
2D Structure
2D structure of Btk inhibitor 2
CAS: 1558036-85-3
CID: 75204377
Formula: C24H25N5O3
MW: 431.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight431.5
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass431.19573968
Monoisotopic Mass431.19573968
Topological Polar Surface Area116 Ų
Heavy Atom Count32
Formal Charge0
Complexity675
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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