| CAS Number | 1798871-30-3 |
| Catalog Number | AG00ABND(AGN-PC-0WCTJB) |
| Chemical Name | Centrinone |
| IUPAC Name | 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine |
| InChI | InChI=1S/C26H25F2N7O6S2/c1-15-12-21(33-32-15)29-24-23(40-2)25(34-8-10-41-11-9-34)31-26(30-24)42-20-7-6-17(13-18(20)27)43(38,39)14-16-4-3-5-19(22(16)28)35(36)37/h3-7,12-13H,8-11,14H2,1-2H3,(H2,29,30,31,32,33) |
| InChI Key | HHJSKDRCUMVWKF-UHFFFAOYSA-N |
| MDL Number | MFCD28969654 |
| Molecular Formula | C26H25F2N7O6S2 |
| Molecular Weight | 633.6468 |
| SMILES | FC1=C(C=CC(=C1)S(=O)(=O)CC1=C(C(=CC=C1)[N+](=O)[O-])F)SC1=NC(=C(C(=N1)NC1=NNC(=C1)C)OC)N1CCOCC1 |
| Synonyms | centrinone,
LCR-263,
Centrinone,
1798871-30-3,
2-((2-fluoro-4-((2-fluoro-3-nitrobenzyl)sulfonyl)phenyl)thio)-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholinopyrimidin-4-amine,
2-({2-Fluoro-4-[(2-Fluoro-3-Nitrobenzyl)sulfonyl]phenyl}sulfanyl)-5-Methoxy-N-(3-Methyl-1h-Pyrazol-5-Yl)-6-(Morpholin-4-Yl)pyrimidin-4-Amine,
SCHEMBL18154649,
LCR-263,
BCP17384,
AKOS027423697,
ZINC230585796,
CS-4921,
HY-18682,
2-((2-Fluoro-4-((2-fluoro-3-nitrobenzyl)sulfonyl)phenyl)thio)-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl),
2-[[2-Fluoro-4-[[(2-fluoro-3-nitrophenyl)methyl]sulfonyl]phenyl]thio]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-morpholinyl)-4-pyrimidinamine,
2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine,
4J7,
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| Complexity | 1040 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 633.128g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 14 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 633.646g/mol |
| Monoisotopic Mass | 633.128g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 202A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
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Certificate of Analysis
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