| CAS Number | 1927857-56-4 |
| Catalog Number | AG01EOA2(AGN-PC-3H46B5) |
| Chemical Name | PQR620 |
| IUPAC Name | 5-[4,6-bis[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine |
| InChI | InChI=1S/C21H25F2N7O2/c22-18(23)15-5-17(24)25-6-16(15)19-26-20(29-11-1-2-12(29)8-31-7-11)28-21(27-19)30-13-3-4-14(30)10-32-9-13/h5-6,11-14,18H,1-4,7-10H2,(H2,24,25)/t11-,12+,13-,14+ |
| InChI Key | UGDKPWVVBKHRDK-KPWCQOOUSA-N |
| MDL Number | MFCD30489733 |
| Molecular Formula | C21H25F2N7O2 |
| Molecular Weight | 445.4657 |
| SMILES | FC(F)C1=CC(=NC=C1C2=NC(=NC(=N2)N3C4COCC3CC4)N5C6COCC5CC6)N |
| Synonyms | 4-(Difluoromethyl)-5-(4,6-di((1R,5S)-3-oxa-8-azabicyclo(3.2.1)oct-8-yl)-1,3,5-triazin-2-yl)-2-pyridinamine,
pqr620,
PQR620,
1927857-56-4,
BCP25403,
AKOS032945103,
CS-5948,
HY-100026,
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| Complexity | 616 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 445.204g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 445.475g/mol |
| Monoisotopic Mass | 445.204g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 103A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
Lot Number