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ITK inhibitor 2 5mg

CAT: 0628-A19096-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A19096-5Size:5 mg
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CAS Number
1309784-09-5

Chemical Information

ITK inhibitor 2
CAS Number1309784-09-5
PubChem CID135980528
IUPAC Name(2S)-N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-morpholin-4-ylpropanamide
Molecular FormulaC25H33N5O2
Molecular Weight435.6
XLogP3.6
Topological Polar Surface Area77.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity681
SMILES
C[C@@H](C(=O)N(C)C1=CC2=C(C=C1)C=C(N2)C3=NNC4=C3CCC(C4)(C)C)N5CCOCC5
InChI
InChI=1S/C25H33N5O2/c1-16(30-9-11-32-12-10-30)24(31)29(4)18-6-5-17-13-21(26-20(17)14-18)23-19-7-8-25(2,3)15-22(19)27-28-23/h5-6,13-14,16,26H,7-12,15H2,1-4H3,(H,27,28)/t16-/m0/s1
InChIKey
ZZZXGCPVQQOASC-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of ITK inhibitor 2
CAS: 1309784-09-5
CID: 135980528
Formula: C25H33N5O2
MW: 435.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight435.6
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass435.26342531
Monoisotopic Mass435.26342531
Topological Polar Surface Area77.3 Ų
Heavy Atom Count32
Formal Charge0
Complexity681
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

Related Products

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A11450-5ITK Inhibitor 5mg
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A19096-25ITK inhibitor 2 25mg
A19096-100ITK inhibitor 2 100mg
A19096-10ITK inhibitor 2 10mg
A19096-1ITK inhibitor 2 1mg
A11450-50ITK Inhibitor 50mg
A11450-25ITK Inhibitor 25mg
A11450-10ITK Inhibitor 10mg
A11450-100ITK Inhibitor 100mg

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