| CAS Number | 1609584-72-6 |
| Catalog Number | AG00ABOF |
| Chemical Name | Mps1-IN-3 |
| IUPAC Name | 1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol |
| InChI | InChI=1S/C26H31N7O4S/c1-16(2)38(35,36)22-7-5-4-6-20(22)29-25-23-24(28-15-27-23)31-26(32-25)30-19-9-8-17(14-21(19)37-3)33-12-10-18(34)11-13-33/h4-9,14-16,18,34H,10-13H2,1-3H3,(H3,27,28,29,30,31,32) |
| InChI Key | OFRMASLPWOMYHN-UHFFFAOYSA-N |
| MDL Number | MFCD29770810 |
| Molecular Formula | C26H31N7O4S |
| Molecular Weight | 537.6338 |
| SMILES | O=S(C1=C(NC2=NC(NC3=CC=C(N4CCC(O)CC4)C=C3OC)=NC5=C2N=CN5)C=CC=C1)(C(C)C)=O |
| Synonyms | 1-(4-(6-(2-(isopropylsulfonyl)phenylamino)-9H-purin-2-ylamino)-3-ethoxyphenyl)piperidin-4-ol,
MPS1-IN-3,
Mps1-IN-3,
1609584-72-6,
SCHEMBL18018796,
AOB4999,
SYN5205,
AKOS030526606,
ZINC103691283,
CS-3412,
Mps1-IN-3, >=98% (HPLC),
NCGC00402294-03,
AS-16564,
HY-12401,
1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol,
C26H31N7O4S,
B4805,
1-(4-(6-(2-(Isopropylsulfonyl)phenylamino)-9H-purin-2-ylamino)-3-methoxyphenyl)piperidin-4-ol,
|
| Complexity | 866 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 537.216g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 537.639g/mol |
| Monoisotopic Mass | 537.216g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 154A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number