| CAS Number | 1262832-74-5 |
| Catalog Number | AG01CC2V(AGN-PC-0WH372) |
| Chemical Name | PF-956980 Hydrate |
| IUPAC Name | [(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone |
| InChI | InChI=1S/C18H26N6O/c1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17/h5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21)/t13-,15+/m1/s1 |
| InChI Key | RONMOMUOZGIDET-HIFRSBDPSA-N |
| MDL Number | MFCD18452852 |
| Molecular Formula | C18H26N6O |
| Molecular Weight | 342.4386 |
| SMILES | C[C@@H]1CCN(C[C@@H]1N(c1ncnc2c1cc[nH]2)C)C(=O)N1CCCC1 |
| Synonyms | PF 956980,
PF-956980,
PF956980,
{(3r,4r)-4-Methyl-3-[methyl(7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)amino]piperidin-1-Yl}(Pyrrolidin-1-Yl)methanone,
PF-956980,
1262832-74-5,
((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)(pyrrolidin-1-yl)methanone,
PF 956980,
CHEMBL4068357,
SCHEMBL15496537,
ZINC3965914,
AKOS032946245,
NCGC00386721-01,
7GV,
RONMOMUOZGIDET-HIFRSBDPSA-N,
PF956980,
C554945,
|
| Complexity | 482 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 342.217g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 342.447g/mol |
| Monoisotopic Mass | 342.217g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 68.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
Lot Number