Osimertinib
Properties
- Molecular formula
- C28H33N7O2
- Molar mass
- 499.62 g/mol
- Exact mass
- 499.2696 Da
- logP
- 4.51Crippen estimate
- Polar surface area
- 87.5 Ų
- H-bond donors / acceptors
- 2 / 7
- Rotatable bonds
- 10
Hazards
Danger
- H302 Harmful if swallowed50% of notifiers
- H317 May cause an allergic skin reaction50% of notifiers
- H360 May damage fertility or the unborn child50% of notifiers
- H361fd Suspected of damaging fertility; Suspected of damaging the unborn child50% of notifiers
- H372 Causes damage to organs through prolonged or repeated exposure50% of notifiers
- H373 May causes damage to organs through prolonged or repeated exposure50% of notifiers
- H400 Very toxic to aquatic life100% of notifiers
- H410 Very toxic to aquatic life with long lasting effects100% of notifiers
Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P260, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P318, P319, P321, P330, P333+P317, P362+P364, P391, P405, P501
Identifiers
CAS number
1421373-65-0SMILES
CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OCInChIKey
DUYJMQONPNNFPI-UHFFFAOYSA-NInChI
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)Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.93 (d, J = 5.0 Hz, 1H), 7.65 (dd, J = 7.9, 1.2 Hz, 1H), 7.58 (s, 1H), 7.40 (dd, J = 8.1, 1.0 Hz, 1H), 7.40 (br s, 1H), 7.38 (d, J = 5.0 Hz, 1H), 7.19 (m, J = 8.1, 7.1, 1.2 Hz, 1H), 7.12 (m, J = 7.9, 7.1, 1.0 Hz, 1H), 6.91 (s, 1H), 6.62 (dd, J = 16.8, 10.8 Hz, 1H), 6.23 (dd, J = 16.8, 1.4 Hz, 1H), 6.10 (s, 1H), 5.71 (dd, J = 10.8, 1.4 Hz, 1H), 3.80 (s, 3H), 3.65 (s, 3H), 3.60 (br s, 1H), 3.37 (t, J = 7.0 Hz, 2H), 2.88 (s, 3H), 2.81 (t, J = 7.0 Hz, 2H), 2.22 (s, 6H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 173.5, 170.7, 166.3, 158.2, 145.5, 136.3, 136.2, 129.8, 128.3, 126.8, 123.1, 122.0, 120.8, 119.8, 117.0, 115.6, 115.5, 113.3, 111.4, 111.1, 99.3, 62.7, 56.0, 50.8, 42.3, 33.2, 32.9.[M + H]+
[M + H]+ Calcd for C28H34N7O2 500.2768[M + Na]+
[M + Na]+ Calcd for C28H33N7NaO2 522.2588[M − H]−
[M − H]− Calcd for C28H32N7O2 498.2623Elemental analysis
Anal. Calcd for C28H33N7O2: C, 67.31; H, 6.66; N, 19.62.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
4 names
- 2-Propenamide, N-[2-[[2-(dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-
- N-[2-[[2-(Dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-2-propenamide
- AZD 9291
- Tagrisso
Work with Osimertinib
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
Az-51041421373-98-975 % similar
Mobocertinib1847461-43-173 % similar
Mutated egfr-in-11421372-66-872 % similar
N1-[2-(Dimethylamino)ethyl]-5-methoxy-N1-methyl-N4-[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]-2-nitro-1,4-benzenediamine1421372-67-971 % similar
N-(4-Fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine1421372-94-253 % similar
Wz40021213269-23-835 % similar
3-(2-Chloropyrimidin-4-yl)-1-methyl-1H-indole1032452-86-035 % similar
Rociletinib1374640-70-633 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.