IUPAC name
N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
SMILES
COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C
Compound class
Antineoplastic Agents; Protein Kinase Inhibitors; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP3A4 Inhibitors;
Therapeutic area
Osimertinib is indicated for the treatment of patients with metastatic epidermal growth factor receptor (EGFR) T790M mutation-positive non-small cell lung cancer (NSCLC), as detected by an FDA- approved test, who have progressed on or after EGFR-TKI therapy.
Common name
Osimertinib
IUPAC name
N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
SMILES
COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C
INCHI
InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
FORMULA
C28H33N7O2
Common name
Osimertinib
IUPAC name
N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
Molecular weight
499.607
clogP
2.950
clogS
-6.865
HBond Acceptor
6
HBond Donor
2
Total Polar Surface Area
87.55
Number of Rings
4
Rotatable Bond
10
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00046 | aniline |
|
Nc1ccccc1 | 0.0247 |
| FDBF00571 | 2-methoxyaniline |
|
O(C)c1c(cccc1)N | 0.0014 |
| FDBF00642 | N,N-dimethylaniline |
|
CN(C)c1ccccc1 | 0.0045 |
| FDBF02610 | 3-methoxy-N-methyl-aniline |
|
CNc1cc(ccc1)OC | 0.0007 |
| FDBF02828 | N-ethyl-N-methyl-aniline |
|
C(C)N(c1ccccc1)C | 0.0014 |
| FDBF04409 | N-(3-aminophenyl)prop-2-enamide |
|
O=C(Nc1cccc(c1)N)C=C | 0.0003 |
| FDBF04410 | N-(4-methoxyphenyl)prop-2-enamide |
|
O=C(Nc1ccc(cc1)OC)C=C | 0.0003 |
| FDBF04416 | 2-methoxy-N4-methyl-benzene-1,4-diamine |
|
c1(ccc(c(c1)OC)N)NC | 0.0003 |
| FDBF04417 | 2-methoxy-N4,N4-dimethyl-benzene-1,4-diamine |
|
c1(ccc(c(c1)OC)N)N(C)C | 0.0003 |
