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Molecule
Tipifarnib
CAS: 192185-72-1 · C27H22Cl2N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 192185-72-1
- Molecular Formula
- C27H22Cl2N4O
- Molecular Mass
- 489.41 g/mol
Identifiers
CAS Registry Number
192185-72-1
SMILES
Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
InChI Key
PLHJCIYEEKOWNM-HHHXNRCGSA-N
InChI
InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1
Names and Synonyms
- Tipifarnib Common Name
- 2(1H)-Quinolinone, 6-[(R)-amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methyl- Synonym
- 6-[(R)-Amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methyl-2(1H)-quinolinone Synonym
- Tipifarnib Synonym
- (R)-(+)-R 115777 Synonym
- Zarnestra Synonym
- 2: PN: WO2019129231 SEQID: 3 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 489.41 g/mol | CAS Common Chemistry |
| 489.40600000000023 g/mol | RDKit | |
| 489.406 g/mol | RDKit | |
| 490.408 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=C(C=2C=CC=C(Cl)C2)C=3C=C(C=CC3N1C)C(N)(C4=CC=C(Cl)C=C4)C5=CN=CN5C | CAS Common Chemistry |
| InChI | InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PLHJCIYEEKOWNM-HHHXNRCGSA-N | CAS Common Chemistry |
| Melting Point | 234 °C | CAS Common Chemistry |
| Name | Tipifarnib | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 65.84 Ų | RDKit |
| LogP | 5.496400000000004 | RDKit |
| 5.4964 | RDKit | |
| Molar Refractivity | 138.3643999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 488.11706668399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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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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
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MW = 489.41 g/mol. Edit any field — others recompute live.
