| CAS Number | 1425381-60-7 |
| Catalog Number | AG01FPMD(AGN-PC-3H5P14) |
| Chemical Name | Gusacitinib |
| IUPAC Name | 2-[1-[4-[4-(4-hydroxypiperidin-1-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile |
| InChI | InChI=1S/C24H28N8O2/c25-10-5-16-6-11-32(12-7-16)24-28-20-15-26-30-23(34)21(20)22(29-24)27-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,33H,5-9,11-14H2,(H,30,34)(H,27,28,29) |
| InChI Key | NLFLXLJXEIUQDL-UHFFFAOYSA-N |
| MDL Number | MFCD31692335 |
| Molecular Formula | C24H28N8O2 |
| Molecular Weight | 460.5315 |
| SMILES | OC(CC1)CCN1C2=CC=C(C=C2)NC(N=C(N=C3C=NN4)N5CCC(CC#N)CC5)=C3C4=O |
| UNII | 4801QYW816 |
| Synonyms | Gusacitinib,
ASN002,
UNII-4801QYW816,
4801QYW816,
1425381-60-7,
Gusacitinib [INN],
Gusacitinib [USAN],
gusacitinib (proposed INN),
SCHEMBL14717111,
GTPL10000,
ASN-002,
EX-A2668,
EN3351,
WHO 10976,
example 189 [WO2013028818A1],
HY-103018,
CS-0023113,
4-Piperidineacetonitrile, 1-(5,6-dihydro-4-((4-(4-hydroxy-1-piperidinyl)phenyl)amino)-5-oxopyrimido(4,5-d)pyridazin-2-yl)-,
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| Complexity | 775 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 460.233522g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 460.5g/mol |
| Monoisotopic Mass | 460.233522g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 130Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number