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Molecule
Imatinib
CAS: 152459-95-5 · C29H31N7O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 152459-95-5
- Molecular Formula
- C29H31N7O
- Molecular Mass
- 493.62 g/mol
Identifiers
CAS Registry Number
152459-95-5
SMILES
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChI Key
KTUFNOKKBVMGRW-UHFFFAOYSA-N
InChI
InChI=1S/C29H31N7O/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/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
Names and Synonyms
- Imatinib Synonym
- Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]- Synonym
- 4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide Synonym
- CGP 57148 Synonym
- Imatinib Synonym
- 4-(4-Methylpiperazin-1-ylmethyl)-N-[4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide Synonym
- Genfatinib Synonym
- N-(4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 493.62 g/mol | CAS Common Chemistry |
| 493.6150000000002 g/mol | RDKit | |
| 493.615 g/mol | RDKit | |
| 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 | CAS Common Chemistry |
| InChI | InChI=1S/C29H31N7O/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/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | CAS Common Chemistry |
| InChI Key | InChIKey=KTUFNOKKBVMGRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208-209 °C @ Solvent: Dichloromethane, Hexane | CAS Common Chemistry |
| Name | Imatinib | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 86.28000000000002 Ų | RDKit |
| 86.28 Ų | RDKit | |
| 84.23 Ų | chempirical lib | |
| LogP | 4.590320000000004 | RDKit |
| 4.5903 | RDKit | |
| Molar Refractivity | 146.8938999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2414 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 493.2590086120001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 493.62 g/mol. Edit any field — others recompute live.
