| CAS Number | 2146095-85-2 |
| Catalog Number | AG01EO4M(AGN-PC-3H466I) |
| Chemical Name | SHIN1 |
| IUPAC Name | 6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile |
| InChI | InChI=1S/C24H24N4O2/c1-14(2)24(20(12-25)22(26)30-23-21(24)15(3)27-28-23)19-10-16(13-29)9-18(11-19)17-7-5-4-6-8-17/h4-11,14,29H,13,26H2,1-3H3,(H,27,28) |
| InChI Key | VVVOFJZXKJKHTD-UHFFFAOYSA-N |
| MDL Number | MFCD31657406 |
| Molecular Formula | C24H24N4O2 |
| Molecular Weight | 400.4730 |
| SMILES | N#CC(C1(C2=CC(C3=CC=CC=C3)=CC(CO)=C2)C(C)C)=C(N)OC4=C1C(C)=NN4 |
| Synonyms | SHIN1,
2146095-85-2,
SCHEMBL19958379,
HY-112066,
CS-0043246,
|
| Complexity | 707 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 400.19g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 400.482g/mol |
| Monoisotopic Mass | 400.19g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 108A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
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Certificate of Analysis
Lot Number