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Molecule
Bosutinib
CAS: 380843-75-4 · C26H29Cl2N5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 380843-75-4
- Molecular Formula
- C26H29Cl2N5O3
- Molecular Mass
- 530.46 g/mol
Identifiers
CAS Registry Number
380843-75-4
SMILES
COc1cc(N=c2c(C#N)c[nH]c3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChI Key
UBPYILGKFZZVDX-UHFFFAOYSA-N
InChI
InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
Names and Synonyms
- Bosutinib Synonym
- 3-Quinolinecarbonitrile, 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methyl-1-piperazinyl)propoxy]- Synonym
- 4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methyl-1-piperazinyl)propoxy]-3-quinolinecarbonitrile Synonym
- SKI 606 Synonym
- Bosutinib Synonym
- SK 606 Synonym
- Bosulif Synonym
- KIN 001-160 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 530.46 g/mol | CAS Common Chemistry |
| 530.4560000000004 g/mol | RDKit | |
| 530.456 g/mol | RDKit | |
| 530.45 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CN=C2C=C(OCCCN3CCN(C)CC3)C(OC)=CC2=C1NC4=CC(OC)=C(Cl)C=C4Cl | CAS Common Chemistry |
| InChI | InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) | CAS Common Chemistry |
| InChI Key | InChIKey=UBPYILGKFZZVDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116-120 °C | CAS Common Chemistry |
| Name | Bosutinib | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 86.10999999999999 Ų | RDKit |
| 86.11 Ų | RDKit | |
| LogP | 4.612280000000005 | RDKit |
| 4.6123 | RDKit | |
| 4.53 | chempirical lib | |
| Molar Refractivity | 141.85169999999985 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 529.164745148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 530.46 g/mol. Edit any field — others recompute live.
