| CAS Number | 705946-27-6 |
| Catalog Number | AG00FGLM(AGN-PC-0WOJ0G) |
| Chemical Name | XL999 |
| IUPAC Name | (3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one |
| InChI | InChI=1S/C26H28FN5O/c1-3-32-11-9-19(10-12-32)30-20-7-8-22-21(14-20)24(26(33)31-22)23(25-28-15-16(2)29-25)17-5-4-6-18(27)13-17/h4-8,13-15,19,30H,3,9-12H2,1-2H3,(H,28,29)(H,31,33)/b24-23- |
| InChI Key | DMQYDVBIPXAAJA-VHXPQNKSSA-N |
| MDL Number | MFCD30533354 |
| Molecular Formula | C26H28FN5O |
| Molecular Weight | 445.5318 |
| SMILES | C(C)N1CCC(CC1)NC=1C=C2/C(/C(NC2=CC1)=O)=C(/C=1NC(=CN1)C)C1=CC(=CC=C1)F |
| UNII | 6I7PLF6N8L |
| Synonyms | Tyrosine kinase-IN-1,
705946-27-6,
CHEMBL2087167,
UNII-6I7PLF6N8L,
6I7PLF6N8L,
GTPL9905,
SCHEMBL1794907,
SCHEMBL13586874,
XL999,
BDBM50421033,
XL-999,
compound 8i [PMID: 22765894],
HY-100315,
CS-0018466,
(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one,
CID10433653,
CID 10433653,
|
| Complexity | 736 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 445.228g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 445.542g/mol |
| Monoisotopic Mass | 445.228g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 73A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number