| CAS Number | 1425043-73-7 |
| Catalog Number | AG01EO9Z(AGN-PC-3H46B4) |
| Chemical Name | (S)-4-Amino-6-((1-(2-isopropyl-8-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1-oxo-1,2-dihydroisoquinolin-3-yl)ethyl)amino)pyrimidine-5-carbonitrile |
| IUPAC Name | 4-amino-6-[[(1S)-1-[8-(1-methyl-6-oxopyridin-3-yl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile |
| InChI | InChI=1S/C25H25N7O2/c1-14(2)32-20(15(3)30-24-19(11-26)23(27)28-13-29-24)10-16-6-5-7-18(22(16)25(32)34)17-8-9-21(33)31(4)12-17/h5-10,12-15H,1-4H3,(H3,27,28,29,30)/t15-/m0/s1 |
| InChI Key | OBHAYOJCPNWKBL-HNNXBMFYSA-N |
| MDL Number | MFCD29918875 |
| Molecular Formula | C25H25N7O2 |
| Molecular Weight | 455.5117 |
| SMILES | NC1=NC=NC(=C1C#N)N[C@@H](C)C=1N(C(C2=C(C=CC=C2C1)C1=CN(C(C=C1)=O)C)=O)C(C)C |
| Synonyms | IPI-3063,
1425043-73-7,
IPI3063,
SCHEMBL14730040,
EX-A1936,
HY-111510,
CS-0042285,
A16800,
(S)-4-Amino-6-((1-(2-isopropyl-8-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1-oxo-1,2-dihydroisoquinolin-3-yl)ethyl)amino)pyrimidine-5-carbonitrile,
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| Complexity | 962 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 455.207g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 455.522g/mol |
| Monoisotopic Mass | 455.207g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 128A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
Lot Number