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1469337-95-8 | 2-Propen-1-one, 1-[4-[2-[(4-chloro-2-hydroxy-5-iodophenyl)amino]acetyl]-1-piperazinyl]-
CAS No: 1469337-95-8 Catalog No: AG001EFQ MDL No:MFCD28016953
Product Description
Catalog Number:
AG001EFQ
Chemical Name:
2-Propen-1-one, 1-[4-[2-[(4-chloro-2-hydroxy-5-iodophenyl)amino]acetyl]-1-piperazinyl]-
CAS Number:
1469337-95-8
Molecular Formula:
C15H17ClIN3O3
Molecular Weight:
449.6712
MDL Number:
MFCD28016953
IUPAC Name:
1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one
InChI:
InChI=1S/C15H17ClIN3O3/c1-2-14(22)19-3-5-20(6-4-19)15(23)9-18-12-8-11(17)10(16)7-13(12)21/h2,7-8,18,21H,1,3-6,9H2
InChI Key:
JFIFBWVNHLXJFY-UHFFFAOYSA-N
SMILES:
C=CC(=O)N1CCN(CC1)C(=O)CNc1cc(I)c(cc1O)Cl
Properties
Complexity:
457
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
449g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
449.673g/mol
Monoisotopic Mass:
449g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions. | Nature 20131128 |
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