| CAS Number | 1472797-69-5 |
| Catalog Number | AG01EO7W(AGN-PC-3H46A6) |
| Chemical Name | FLT3-IN-1 |
| IUPAC Name | N-[1-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide |
| InChI | InChI=1S/C29H38N8O2/c1-6-17-31-27-24(21-33-29(35-27)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-32-28(39)22(2)37(5)26(38)12-10-19-36(3)4/h10,12-16,21-22H,6-7,9,17-19H2,1-5H3,(H,32,39)(H2,31,33,34,35) |
| InChI Key | HJFSVYUFOXAVAA-UHFFFAOYSA-N |
| MDL Number | MFCD31630735 |
| Molecular Formula | C29H38N8O2 |
| Molecular Weight | 530.6644 |
| SMILES | C(#N)C1=CC=C(C=C1)NC1=NC=C(C(=N1)NCCC)C#CCCCNC([C@H](C)N(C(C=CCN(C)C)=O)C)=O |
| Synonyms | |
| Complexity | 906 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 530.312g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 530.677g/mol |
| Monoisotopic Mass | 530.312g/mol |
| Rotatable Bond Count | 14 |
| Topological Polar Surface Area | 126A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 3.6 |
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Certificate of Analysis
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