| CAS Number | 1062172-60-4 |
| Catalog Number | AG01EPMM(AGN-PC-3H470D) |
| Chemical Name | 4-[6-[4-[[[[4-(hydroxymethyl)phenyl]amino]carbonyl]amino]phenyl]-4-(4-morpholinyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinecarboxylicacid,methylester |
| IUPAC Name | methyl 4-[6-[4-[[4-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate |
| InChI | InChI=1S/C30H34N8O5/c1-42-30(41)37-12-10-24(11-13-37)38-28-25(18-31-38)27(36-14-16-43-17-15-36)34-26(35-28)21-4-8-23(9-5-21)33-29(40)32-22-6-2-20(19-39)3-7-22/h2-9,18,24,39H,10-17,19H2,1H3,(H2,32,33,40) |
| InChI Key | DLIGFKRUAOAIBA-UHFFFAOYSA-N |
| MDL Number | MFCD16661023 |
| Molecular Formula | C30H34N8O5 |
| Molecular Weight | 586.6416 |
| SMILES | OCC1=CC=C(C=C1)NC(NC1=CC=C(C=C1)C1=NC(=C2C(=N1)N(N=C2)C2CCN(CC2)C(=O)OC)N2CCOCC2)=O |
| Synonyms | pyrazolo pyrimidine, 28,
CHEMBL558955,
SCHEMBL3987915,
BDBM35595,
ZINC43077644,
NCGC00387789-02,
1062172-60-4,
4-[6-[4-[[[[4-(hydroxymethyl)phenyl]amino]carbonyl]amino]phenyl]-4-(4-morpholinyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinecarboxylicacid,methylester,
|
| Complexity | 916 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 586.265g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 586.653g/mol |
| Monoisotopic Mass | 586.265g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 147A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number