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Molecule
Barasertib
CAS: 722543-31-9 · C26H31FN7O6P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 722543-31-9
- Molecular Formula
- C26H31FN7O6P
- Molecular Mass
- 587.55 g/mol
Identifiers
CAS Registry Number
722543-31-9
SMILES
CCN(CCCOc1ccc2c(N=c3cc(CC(O)=Nc4cccc(F)c4)[nH][nH]3)ncnc2c1)CCOP(=O)(O)O
InChI Key
GBJVVSCPOBPEIT-UHFFFAOYSA-N
InChI
InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)
Names and Synonyms
- Barasertib Synonym
- 1H-Pyrazole-3-acetamide, 5-[[7-[3-[ethyl[2-(phosphonooxy)ethyl]amino]propoxy]-4-quinazolinyl]amino]-N-(3-fluorophenyl)- Synonym
- 5-[[7-[3-[Ethyl[2-(phosphonooxy)ethyl]amino]propoxy]-4-quinazolinyl]amino]-N-(3-fluorophenyl)-1H-pyrazole-3-acetamide Synonym
- AZD 1152 Synonym
- Barasertib Synonym
- AZD1152 Synonym
- AZD-1152 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 587.55 g/mol | CAS Common Chemistry |
| 587.5490000000003 g/mol | RDKit | |
| 587.549 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=C(F)C1)CC2=NNC(=C2)NC=3N=CN=C4C=C(OCCCN(CC)CCOP(=O)(O)O)C=CC43 | CAS Common Chemistry |
| InChI | InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33) | CAS Common Chemistry |
| InChI Key | InChIKey=GBJVVSCPOBPEIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Barasertib | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 181.54 Ų | RDKit |
| 186.29 Ų | chempirical lib | |
| LogP | 3.6883000000000017 | RDKit |
| 3.6883 | RDKit | |
| Molar Refractivity | 149.95429999999988 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 587.2057465620001 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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40
20
0 ppm
| 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 = 587.55 g/mol. Edit any field — others recompute live.
