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Molecule
Imatinib Mesylate
CAS: 220127-57-1 · C30H35N7O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 220127-57-1
- Molecular Formula
- C30H35N7O4S
- Molecular Mass
- 589.72 g/mol
Identifiers
CAS Registry Number
220127-57-1
SMILES
CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChI Key
YLMAHDNUQAMNNX-UHFFFAOYSA-N
InChI
InChI=1S/C29H31N7O.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1H3,(H,2,3,4)
Names and Synonyms
- Imatinib Mesylate Common Name
- Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-, methanesulfonate (1:1) Synonym
- Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-, monomethanesulfonate Synonym
- Imatinib mesilate Synonym
- Imatinib mesylate Synonym
- CGP 57148B Synonym
- STI 571 Synonym
- Glivec Synonym
- Gleevac Synonym
- Gleevec Synonym
- 1-Methyl-4-(4-((4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)carbamoyl)benzyl)piperazine methanesulfonate Synonym
- Mitinab Synonym
- ST 571 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 589.72 g/mol | CAS Common Chemistry |
| 589.7220000000003 g/mol | RDKit | |
| 589.722 g/mol | RDKit | |
| 589.715 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(C(=C1)NC=2N=CC=C(N2)C3=CN=CC=C3)C)C4=CC=C(C=C4)CN5CCN(C)CC5.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H31N7O.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1H3,(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=YLMAHDNUQAMNNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146-148 °C | CAS Common Chemistry |
| Name | Imatinib mesylate | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 140.64999999999998 Ų | RDKit |
| 140.65 Ų | RDKit | |
| LogP | 4.094320000000002 | RDKit |
| 4.0943 | RDKit | |
| Molar Refractivity | 164.36649999999963 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 589.2471236 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 589.72 g/mol. Edit any field — others recompute live.
