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TP-5801

CAT: 0931-T63701-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63701-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2574474-81-8
Target
STAT, Others
Related Pathways
Stem Cells, JAK/STAT signaling, Others
Bioactivity
TP-5801 is an orally active non-receptor tyrosine kinase (TNK1) inhibitor with an IC50 of 1.40 nM and exhibits antitumor effects.
Smiles
COc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc(Br)c(Nc2cccnc2N(C)C)n1
Molecular Formula
C24H31BrN8O
Molecular Weight
527.46
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-Bromo-N4-[2-(dimethylamino)-3-pyridinyl]-N2-[2-methoxy-5-methyl-4-(4-methyl-1-piperazinyl)phenyl]-2,4-pyrimidinediamine
CAS Number2574474-81-8
PubChem CID155457009
IUPAC Name5-bromo-4-N-[2-(dimethylamino)-3-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
Molecular FormulaC24H31BrN8O
Molecular Weight527.5
XLogP4.3
Topological Polar Surface Area81.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity622
SMILES
CC1=CC(=C(C=C1N2CCN(CC2)C)OC)NC3=NC=C(C(=N3)NC4=C(N=CC=C4)N(C)C)Br
InChI
InChI=1S/C24H31BrN8O/c1-16-13-19(21(34-5)14-20(16)33-11-9-32(4)10-12-33)29-24-27-15-17(25)22(30-24)28-18-7-6-8-26-23(18)31(2)3/h6-8,13-15H,9-12H2,1-5H3,(H2,27,28,29,30)
InChIKey
CPJOTOBXAWKVCT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Bromo-N4-[2-(dimethylamino)-3-pyridinyl]-N2-[2-methoxy-5-methyl-4-(4-methyl-1-piperazinyl)phenyl]-2,4-pyrimidinediamine
CAS: 2574474-81-8
CID: 155457009
Formula: C24H31BrN8O
MW: 527.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight527.5
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass526.18042
Monoisotopic Mass526.18042
Topological Polar Surface Area81.7 Ų
Heavy Atom Count34
Formal Charge0
Complexity622
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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