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Molecule
Olmutinib
CAS: 1353550-13-6 · C26H26N6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1353550-13-6
- Molecular Formula
- C26H26N6O2S
- Molecular Mass
- 486.60 g/mol
Identifiers
CAS Registry Number
1353550-13-6
SMILES
C=CC(O)=Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1
InChI Key
FDMQDKQUTRLUBU-UHFFFAOYSA-N
InChI
InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)
Names and Synonyms
- Olmutinib Synonym
- 2-Propenamide, N-[3-[[2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy]phenyl]- Synonym
- N-[3-[[2-[[4-(4-Methyl-1-piperazinyl)phenyl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy]phenyl]-2-propenamide Synonym
- Olmutinib Synonym
- HM 61713 Synonym
- BI 1482694 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 486.60 g/mol | CAS Common Chemistry |
| 486.6010000000003 g/mol | RDKit | |
| 486.601 g/mol | RDKit | |
| Canonical SMILES | O=C(C=C)NC=1C=CC=C(OC2=NC(=NC=3C=CSC23)NC4=CC=C(C=C4)N5CCN(C)CC5)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=FDMQDKQUTRLUBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Olmutinib | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 86.11 Ų | RDKit |
| 84.59 Ų | chempirical lib | |
| LogP | 5.7530000000000046 | RDKit |
| 5.753 | RDKit | |
| Molar Refractivity | 143.28649999999985 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1923 | RDKit |
| Exact Mass | 486.183795072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 486.60 g/mol. Edit any field — others recompute live.
