| CAS Number | 1207358-59-5 |
| Catalog Number | AG008TIE |
| Chemical Name | MTOR inhibitor |
| IUPAC Name | 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea |
| InChI | InChI=1S/C25H30N8O2/c1-3-26-25(34)29-19-7-5-18(6-8-19)22-30-21-15-32(24-27-10-4-11-28-24)12-9-20(21)23(31-22)33-13-14-35-16-17(33)2/h4-8,10-11,17H,3,9,12-16H2,1-2H3,(H2,26,29,34)/t17-/m0/s1 |
| InChI Key | WQBAZXIQANTUOY-KRWDZBQOSA-N |
| MDL Number | MFCD25977126 |
| Molecular Formula | C25H30N8O2 |
| Molecular Weight | 474.5581 |
| SMILES | N(CC)C(NC1=CC=C(C2=NC(N3CCOC[C@@H]3C)=C3CCN(C4=NC=CC=N4)CC3=N2)C=C1)=O |
| Synonyms | mTOR-IN-1,
GDC-mTOR inhibitor,
mTOR inhibitor,
CHEMBL2181522,
1207358-59-5,
SCHEMBL2100266,
DTXSID50731332,
BDBM50400338,
ZINC95576405,
CS-1383,
NCGC00378864-01,
HY-18353,
W-6116,
N-Ethyl-N'-(4-{4-[(3S)-3-methylmorpholin-4-yl]-7-(pyrimidin-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl}phenyl)urea,
A3637,
|
| Complexity | 684 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 474.249g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 474.569g/mol |
| Monoisotopic Mass | 474.249g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 108A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number