Back to Search
Molecule
Tozasertib
CAS: 639089-54-6 · C23H28N8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 639089-54-6
- Molecular Formula
- C23H28N8OS
- Molecular Mass
- 464.60 g/mol
Identifiers
CAS Registry Number
639089-54-6
SMILES
Cc1cc(=Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH][nH]1
InChI Key
GCIKSSRWRFVXBI-UHFFFAOYSA-N
InChI
InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
Names and Synonyms
- Tozasertib Common Name
- Cyclopropanecarboxamide, N-[4-[[4-(4-methyl-1-piperazinyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]thio]phenyl]- Synonym
- N-[4-[[4-(4-Methyl-1-piperazinyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]thio]phenyl]cyclopropanecarboxamide Synonym
- Cyclopropanecarboxylic acid N-[4-[[4-(4-methylpiperazin-1-yl)-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-yl]sulfanyl]phenyl]amide Synonym
- VX 680 Synonym
- MK 0457 Synonym
- Tozasertib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 464.60 g/mol | CAS Common Chemistry |
| 464.5990000000001 g/mol | RDKit | |
| 464.599 g/mol | RDKit | |
| 466.485 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tozasertib | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1=CC=C(SC=2N=C(C=C(N2)N3CCN(C)CC3)NC4=NNC(=C4)C)C=C1)C5CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29) | CAS Common Chemistry |
| InChI Key | InChIKey=GCIKSSRWRFVXBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tozasertib | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 105.29999999999998 Ų | RDKit |
| 105.3 Ų | RDKit | |
| 96.23 Ų | chempirical lib | |
| LogP | 2.9251200000000006 | RDKit |
| 2.9251 | RDKit | |
| Molar Refractivity | 128.76410000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3913 | RDKit |
| Exact Mass | 464.2106785160001 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 = 464.60 g/mol. Edit any field — others recompute live.
