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EGFR/HER2/CDK9-IN-2

CAT: 0607-C8544-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0607-C8544-100Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1180924-34-8
Molecular Formula
C23H20N4O5S2
Molecular Weight
496.56
Storage Conditions
Store at -20°C

Chemical Information

Egfr/her2/cdk9-IN-2
CAS Number1180924-34-8
PubChem CID36982442
IUPAC Name4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
Molecular FormulaC23H20N4O5S2
Molecular Weight496.6
XLogP3.7
Topological Polar Surface Area172
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity869
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC3=CC=C(C=C3)[N+](=O)[O-])CCC4=CC=C(C=C4)S(=O)(=O)N
InChI
InChI=1S/C23H20N4O5S2/c24-34(31,32)19-11-7-16(8-12-19)13-14-26-22(28)20-3-1-2-4-21(20)25-23(26)33-15-17-5-9-18(10-6-17)27(29)30/h1-12H,13-15H2,(H2,24,31,32)
InChIKey
WQEFYEUNVFDIII-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Egfr/her2/cdk9-IN-2
CAS: 1180924-34-8
CID: 36982442
Formula: C23H20N4O5S2
MW: 496.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight496.6
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass496.08751210
Monoisotopic Mass496.08751210
Topological Polar Surface Area172 Ų
Heavy Atom Count34
Formal Charge0
Complexity869
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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T63532-01EGFR/HER2/TS-IN-2
T82493-01EGFR/HER2/DHFR-IN-2
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HY-172623EGFR/HER2-IN-17
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