Back to Search
Molecule
Bafetinib
CAS: 859212-16-1 · C30H31F3N8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 859212-16-1
- Molecular Formula
- C30H31F3N8O
- Molecular Mass
- 576.63 g/mol
Identifiers
CAS Registry Number
859212-16-1
SMILES
Cc1ccc(N=C(O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChI Key
ZGBAJMQHJDFTQJ-DEOSSOPVSA-N
InChI
InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1
Names and Synonyms
- Bafetinib Common Name
- Benzamide, N-[3-([4,5′-bipyrimidin]-2-ylamino)-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl]-3-(trifluoromethyl)- Synonym
- N-[3-([4,5′-Bipyrimidin]-2-ylamino)-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl]-3-(trifluoromethyl)benzamide Synonym
- NS 187 Synonym
- INNO 406 Synonym
- Bafetinib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 576.63 g/mol | CAS Common Chemistry |
| 576.6270000000001 g/mol | RDKit | |
| 576.627 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(C(=C1)NC=2N=CC=C(N2)C3=CN=CN=C3)C)C4=CC=C(C(=C4)C(F)(F)F)CN5CCC(N(C)C)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZGBAJMQHJDFTQJ-DEOSSOPVSA-N | CAS Common Chemistry |
| Name | Bafetinib | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 102.66000000000001 Ų | RDKit |
| 102.66 Ų | RDKit | |
| 100.08 Ų | chempirical lib | |
| LogP | 5.776620000000006 | RDKit |
| 5.7766 | RDKit | |
| Molar Refractivity | 155.1584999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 576.257292272 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
External Resources
Convert
Quick conversion
MW = 576.63 g/mol. Edit any field — others recompute live.
