| CAS Number | 2035509-96-5 |
| Catalog Number | AG01E3O4 |
| Chemical Name | 2-[[2-Ethoxy-4-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl]phenyl]amino]-5,11-dihydro-5-methyl-11-(methylsulfonyl)-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one |
| IUPAC Name | 2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one |
| InChI | InChI=1S/C32H40N8O5S/c1-5-45-28-20-22(30(41)39-14-12-23(13-15-39)38-18-16-36(2)17-19-38)10-11-25(28)34-32-33-21-27-29(35-32)40(46(4,43)44)26-9-7-6-8-24(26)31(42)37(27)3/h6-11,20-21,23H,5,12-19H2,1-4H3,(H,33,34,35) |
| InChI Key | HTFNVAVTYILUCF-UHFFFAOYSA-N |
| MDL Number | MFCD30536368 |
| Molecular Formula | C32H40N8O5S |
| Molecular Weight | 648.7756 |
| SMILES | O=C(C1=CC=C(NC2=NC=C3C(=N2)N(C=4C=CC=CC4C(=O)N3C)S(=O)(=O)C)C(OCC)=C1)N5CCC(N6CCN(C)CC6)CC5 |
| Synonyms | AX 15836,
AX-15836,
2035509-96-5,
AX15836,
AKOS030210962,
ZINC669678933,
CS-6889,
HY-101846,
5,11-Dihydro-2-[[2-ethoxy-4-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl]phenyl]amino]-5-methyl,11-(methylsulfonyl)-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one,
XMD17-109,
|
| Complexity | 1170 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 648.284g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 46 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 648.783g/mol |
| Monoisotopic Mass | 648.284g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 140A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number