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Molecule
N-[3-[[5-Chloro-2-[[4-(4-Methyl-1-Piperazinyl)Phenyl]Amino]-4-Pyrimidinyl]Thio]Phenyl]-2-Propenamide
CAS: 1214265-57-2 · C24H25ClN6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1214265-57-2
- Molecular Formula
- C24H25ClN6OS
- Molecular Mass
- 481.03 g/mol
Identifiers
CAS Registry Number
1214265-57-2
SMILES
C=CC(O)=Nc1cccc(Sc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1
InChI Key
KIISCIGBPUVZBF-UHFFFAOYSA-N
InChI
InChI=1S/C24H25ClN6OS/c1-3-22(32)27-18-5-4-6-20(15-18)33-23-21(25)16-26-24(29-23)28-17-7-9-19(10-8-17)31-13-11-30(2)12-14-31/h3-10,15-16H,1,11-14H2,2H3,(H,27,32)(H,26,28,29)
Names and Synonyms
- N-[3-[[5-Chloro-2-[[4-(4-Methyl-1-Piperazinyl)Phenyl]Amino]-4-Pyrimidinyl]Thio]Phenyl]-2-Propenamide Systematic Name
- 2-Propenamide, N-[3-[[5-chloro-2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]thio]phenyl]- Synonym
- N-[3-[[5-Chloro-2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]thio]phenyl]-2-propenamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 481.03 g/mol | CAS Common Chemistry |
| 481.0250000000003 g/mol | RDKit | |
| 481.025 g/mol | RDKit | |
| 482.908 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=C)NC=1C=CC=C(SC2=NC(=NC=C2Cl)NC3=CC=C(C=C3)N4CCN(C)CC4)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C24H25ClN6OS/c1-3-22(32)27-18-5-4-6-20(15-18)33-23-21(25)16-26-24(29-23)28-17-7-9-19(10-8-17)31-13-11-30(2)12-14-31/h3-10,15-16H,1,11-14H2,2H3,(H,27,32)(H,26,28,29) | CAS Common Chemistry |
| InChI Key | InChIKey=KIISCIGBPUVZBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[3-[[5-Chloro-2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]thio]phenyl]-2-propenamide | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 76.88000000000001 Ų | RDKit |
| 76.88 Ų | RDKit | |
| 75.36 Ų | chempirical lib | |
| LogP | 5.550600000000005 | RDKit |
| 5.5506 | RDKit | |
| Molar Refractivity | 136.9624999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2083 | RDKit |
| Exact Mass | 480.14990810000006 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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| 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 = 481.03 g/mol. Edit any field — others recompute live.
