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IBT6A hydrochloride 50mg

CAT: 0628-A21865-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A21865-50Size:50 mg
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CAS Number
1553977-42-6

Chemical Information

Btk inhibitor 1 (R enantiomer hydrochloride)
CAS Number1553977-42-6
PubChem CID78357770
IUPAC Name3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
Molecular FormulaC22H23ClN6O
Molecular Weight422.9
Topological Polar Surface Area90.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity521
SMILES
C1C[C@H](CNC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N.Cl
InChI
InChI=1S/C22H22N6O.ClH/c23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16;/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26);1H/t16-;/m1./s1
InChIKey
ATLAMSZMAHXMSQ-PKLMIRHRSA-N
Chemical Structure
2D Structure
2D structure of Btk inhibitor 1 (R enantiomer hydrochloride)
CAS: 1553977-42-6
CID: 78357770
Formula: C22H23ClN6O
MW: 422.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass422.1621871
Monoisotopic Mass422.1621871
Topological Polar Surface Area90.9 Ų
Heavy Atom Count30
Formal Charge0
Complexity521
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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