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Molecule
2-[3-[4-(1H-Indazol-5-Ylamino)-2-Quinazolinyl]Phenoxy]-N-(1-Methylethyl)Acetamide
CAS: 911417-87-3 · C26H24N6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 911417-87-3
- Molecular Formula
- C26H24N6O2
- Molecular Mass
- 452.52 g/mol
Identifiers
CAS Registry Number
911417-87-3
SMILES
CC(C)N=C(O)COc1cccc(-c2nc(Nc3ccc4n[nH]cc4c3)c3ccccc3n2)c1
InChI Key
GKHIVNAUVKXIIY-UHFFFAOYSA-N
InChI
InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)
Names and Synonyms
- 2-[3-[4-(1H-Indazol-5-Ylamino)-2-Quinazolinyl]Phenoxy]-N-(1-Methylethyl)Acetamide Synonym
- Acetamide, 2-[3-[4-(1H-indazol-5-ylamino)-2-quinazolinyl]phenoxy]-N-(1-methylethyl)- Synonym
- 2-[3-[4-(1H-Indazol-5-ylamino)-2-quinazolinyl]phenoxy]-N-(1-methylethyl)acetamide Synonym
- 2-[3-[4-[(1H-Indazol-5-yl)amino]quinazolin-2-yl]phenoxy]-N-isopropylacetamide Synonym
- SLx 2119 Synonym
- KD 025 Synonym
- Belumosudil Synonym
- 2-{3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy}-N-(propan-2-yl)acetamide Synonym
- 2-[3-[4-(1H-Indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 452.52 g/mol | CAS Common Chemistry |
| 452.51800000000014 g/mol | RDKit | |
| 452.518 g/mol | RDKit | |
| 453.526 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC(C)C)COC1=CC=CC(=C1)C=2N=C3C=CC=CC3=C(N2)NC=4C=CC=5NN=CC5C4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31) | CAS Common Chemistry |
| InChI Key | InChIKey=GKHIVNAUVKXIIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[3-[4-(1H-Indazol-5-ylamino)-2-quinazolinyl]phenoxy]-N-(1-methylethyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 108.31000000000002 Ų | RDKit |
| 108.31 Ų | RDKit | |
| 102.93 Ų | chempirical lib | |
| LogP | 5.6604000000000045 | RDKit |
| 5.6604 | RDKit | |
| Molar Refractivity | 135.04519999999994 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| Exact Mass | 452.19607400800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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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 = 452.52 g/mol. Edit any field — others recompute live.
