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JND3229

CAT: 1410-M33389-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M33389-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
JND3229 is a reversible EGFRC797S inhibitor with IC50 values of 5.8, 6.8 and 30.5 nM for EGFRL858R/T790M/C797S, EGFRWT and EGFRL858R/T790M, respectively. JND3229 has good anti-proliferative activity and can effectively inhibit tumour growth in vivo. JND3229 can be used in cancer research, especially in non-small cell carcinoma.
CAS Number
2260886-64-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
617.18
Molecular Formula
C33H41ClN8O2
Notes
Research use only, not for human use.
Receptor
EGFR

Chemical Information

N-(trans-4-(3-(2-Chlorophenyl)-7-((3-methyl-4-(4-methylpiperazin-1-yl)phenyl)amino)-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)cyclohexyl)propionamide
CAS Number2260886-64-2
PubChem CID137628688
IUPAC NameN-[4-[3-(2-chlorophenyl)-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]propanamide
Molecular FormulaC33H41ClN8O2
Molecular Weight617.2
XLogP5
Topological Polar Surface Area96.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count44
Formal Charge0
Complexity973
SMILES
CCC(=O)NC1CCC(CC1)N2C3=NC(=NC=C3CN(C2=O)C4=CC=CC=C4Cl)NC5=CC(=C(C=C5)N6CCN(CC6)C)C
InChI
InChI=1S/C33H41ClN8O2/c1-4-30(43)36-24-9-12-26(13-10-24)42-31-23(21-41(33(42)44)29-8-6-5-7-27(29)34)20-35-32(38-31)37-25-11-14-28(22(2)19-25)40-17-15-39(3)16-18-40/h5-8,11,14,19-20,24,26H,4,9-10,12-13,15-18,21H2,1-3H3,(H,36,43)(H,35,37,38)
InChIKey
WVLWGBZNXIVAKC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(trans-4-(3-(2-Chlorophenyl)-7-((3-methyl-4-(4-methylpiperazin-1-yl)phenyl)amino)-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)cyclohexyl)propionamide
CAS: 2260886-64-2
CID: 137628688
Formula: C33H41ClN8O2
MW: 617.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight617.2
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass616.3041003
Monoisotopic Mass616.3041003
Topological Polar Surface Area96.9 Ų
Heavy Atom Count44
Formal Charge0
Complexity973
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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