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Molecule
N6-(4,5-Dihydro-4,4-Dimethyl-2-Oxazolyl)-N4-[3-Methyl-4-([1,2,4]Triazolo[1,5-A]Pyridin-7-Yloxy)Phenyl]-4,6-Quinazolinediamine
CAS: 937263-43-9 · C26H24N8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 937263-43-9
- Molecular Formula
- C26H24N8O2
- Molecular Mass
- 480.53 g/mol
Identifiers
CAS Registry Number
937263-43-9
SMILES
Cc1cc(Nc2ncnc3ccc(N=C4NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1
InChI Key
SDEAXTCZPQIFQM-UHFFFAOYSA-N
InChI
InChI=1S/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31)
Names and Synonyms
- N6-(4,5-Dihydro-4,4-Dimethyl-2-Oxazolyl)-N4-[3-Methyl-4-([1,2,4]Triazolo[1,5-A]Pyridin-7-Yloxy)Phenyl]-4,6-Quinazolinediamine Synonym
- 4,6-Quinazolinediamine, N6-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-N4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]- Synonym
- N6-(4,5-Dihydro-4,4-dimethyl-2-oxazolyl)-N4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4,6-quinazolinediamine Synonym
- ARRY 380 Synonym
- ONT 380 Synonym
- Tucatinib Synonym
- Tukysa Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.53 g/mol | CAS Common Chemistry |
| 480.53200000000027 g/mol | RDKit | |
| 480.532 g/mol | RDKit | |
| 481.54 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=NC(NC2=CC=C(OC=3C=CN4N=CN=C4C3)C(=C2)C)=C5C=C(C=CC15)NC6=NC(C)(C)CO6 | CAS Common Chemistry |
| InChI | InChI=1S/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31) | CAS Common Chemistry |
| InChI Key | InChIKey=SDEAXTCZPQIFQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N6-(4,5-Dihydro-4,4-dimethyl-2-oxazolyl)-N4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4,6-quinazolinediamine | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 110.85000000000001 Ų | RDKit |
| 110.85 Ų | RDKit | |
| 116.32 Ų | chempirical lib | |
| LogP | 4.902720000000003 | RDKit |
| 4.9027 | RDKit | |
| Molar Refractivity | 137.32239999999987 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1923 | RDKit |
| Exact Mass | 480.20222200800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 480.53 g/mol. Edit any field — others recompute live.
