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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
Loading 3D structure...
Basic Information
CAS Registry Number:
937263-43-9
Molecular Formula:
C26H24N8O2
Molecular Mass:
480.53 g/mol
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
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]-
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
ARRY 380
ONT 380
Tucatinib
Tukysa
Identifiers:
SMILES:
Cc1cc(Nc2ncnc3ccc(N=C4NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.53 g/mol | CAS Common Chemistry |
| 480.53200000000027 g/mol | RDKit | |
| 480.20222200800004 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 110.85000000000001 Ų | RDKit |
| LogP | 4.902720000000003 | RDKit |
| Molar Refractivity | 137.32239999999987 | RDKit |
