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JND3229

CAT: 0926-KQD88664-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-KQD88664-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2260886-64-2
Smiles
CCC (=O) NC1CCC (CC1) N2C3=NC (=NC=C3CN (C2=O) C4=CC=CC=C4Cl) NC5=CC (=C (C=C5) N6CCN (CC6) C) C
Molecular Formula
C33H41ClN8O2
Molecular Weight
617.2 g/mol
Controlled
No

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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HY-119944-01JND3229
A24179-50JND3229 50mg
A24179-10JND3229 10mg
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A24179-5JND3229 5mg

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