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ARS-1323-Alkyne 50mg

CAT: 0628-A22566-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A22566-50Size:50 mg
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CAS Number
2436544-27-1

Chemical Information

ARS-1323-alkyne
CAS Number2436544-27-1
PubChem CID138454781
IUPAC Name3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-methyl-N-prop-2-ynylpropanamide
Molecular FormulaC28H27ClF2N6O3
Molecular Weight569.0
XLogP4.4
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity960
SMILES
CN(CC#C)C(=O)CCNC1=NC2=C(C(=C(C=C2C(=N1)N3CCN(CC3)C(=O)C=C)Cl)C4=C(C=CC=C4F)O)F
InChI
InChI=1S/C28H27ClF2N6O3/c1-4-11-35(3)22(40)9-10-32-28-33-26-17(27(34-28)37-14-12-36(13-15-37)21(39)5-2)16-18(29)23(25(26)31)24-19(30)7-6-8-20(24)38/h1,5-8,16,38H,2,9-15H2,3H3,(H,32,33,34)
InChIKey
FCCFZQSNDSLLMI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ARS-1323-alkyne
CAS: 2436544-27-1
CID: 138454781
Formula: C28H27ClF2N6O3
MW: 569.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight569.0
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass568.1801228
Monoisotopic Mass568.1801228
Topological Polar Surface Area102 Ų
Heavy Atom Count40
Formal Charge0
Complexity960
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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Alternative Products

CatalogName
T10374-01ARS-1323-alkyne
MBS3602590-01ARS-1323

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