| CAS Number | 1936529-65-5 |
| Catalog Number | AG01EOJP(AGN-PC-3H46EF) |
| Chemical Name | YKL-05-099 |
| IUPAC Name | 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxypyridin-2-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one |
| InChI | InChI=1S/C32H34ClN7O3/c1-20-6-5-7-25(33)29(20)39-19-23-17-35-31(37-30(23)40(32(39)41)28-11-9-24(42-3)18-34-28)36-26-10-8-22(16-27(26)43-4)21-12-14-38(2)15-13-21/h5-11,16-18,21H,12-15,19H2,1-4H3,(H,35,36,37) |
| InChI Key | VQINULODWGEVBB-UHFFFAOYSA-N |
| MDL Number | MFCD31382123 |
| Molecular Formula | C32H34ClN7O3 |
| Molecular Weight | 600.1105 |
| SMILES | ClC1=C(C(=CC=C1)C)N1C(N(C2=NC(=NC=C2C1)NC1=C(C=C(C=C1)C1CCN(CC1)C)OC)C1=NC=C(C=C1)OC)=O |
| Synonyms | YKL-05-099,
1936529-65-5,
BDBM192716,
BCP20631,
ZINC669678976,
CS-6458,
SB18778,
HY-101147,
YKL-05-099 (5),
|
| Complexity | 925 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 599.241166g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 600.1g/mol |
| Monoisotopic Mass | 599.241166g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 96Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number