| CAS Number | 1799328-86-1 |
| Catalog Number | AG01EOQF(AGN-PC-3H46HJ) |
| Chemical Name | 1-(6-(4-Fluorobenzyl)-5-(hydroxymethyl)-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl)-2-((2R,5R)-5-methyl-2-(((R)-3-methylmorpholino)methyl)piperazin-1-yl)ethanone |
| IUPAC Name | 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone |
| InChI | InChI=1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/t20-,21-,25-/m1/s1 |
| InChI Key | YCXOHEXZVKOGEV-DNRQZRRGSA-N |
| MDL Number | MFCD31619274 |
| Molecular Formula | C30H42FN5O3 |
| Molecular Weight | 539.6846 |
| SMILES | C[C@H]1N(C[C@@H]2N(CC(N3CC(C)(C)C4=NC(CO)=C(CC5=CC=C(F)C=C5)C=C43)=O)C[C@@H](C)NC2)CCOC1 |
| Synonyms | ASTX660,
1799328-86-1,
ASTX-660,
ASTX 660,
SCHEMBL16830758,
CS-8216,
HY-109565,
A16996,
1-(6-(4-fluorobenzyl)-5-(hydroxymethyl)-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl)-2-((2R,5R)-5-methyl-2-(((R)-3-methylmorpholino)methyl)piperazin-1-yl)ethan-1-one,
|
| Complexity | 824 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 539.327g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 539.696g/mol |
| Monoisotopic Mass | 539.327g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 81.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number