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Molecule
3-(2-Amino-5-Benzoxazolyl)-1-(1-Methylethyl)-1H-Pyrazolo[3,4-D]Pyrimidin-4-Amine
CAS: 1224844-38-5 · C15H15N7O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1224844-38-5
- Molecular Formula
- C15H15N7O
- Molecular Mass
- 309.33 g/mol
Identifiers
CAS Registry Number
1224844-38-5
SMILES
CC(C)n1nc(-c2ccc3oc(=N)[nH]c3c2)c2c(N)ncnc21
InChI Key
GYLDXIAOMVERTK-UHFFFAOYSA-N
InChI
InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)
Names and Synonyms
- 3-(2-Amino-5-Benzoxazolyl)-1-(1-Methylethyl)-1H-Pyrazolo[3,4-D]Pyrimidin-4-Amine Synonym
- 1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 3-(2-amino-5-benzoxazolyl)-1-(1-methylethyl)- Synonym
- 3-(2-Amino-5-benzoxazolyl)-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine Synonym
- INK 128 Synonym
- MLN 0128 Synonym
- Sapanisertib Synonym
- TAK 228 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.33 g/mol | CAS Common Chemistry |
| 309.333 g/mol | RDKit | |
| 311.349 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=NC2=C(C1N)C(=NN2C(C)C)C=3C=CC=4OC(=NC4C3)N | CAS Common Chemistry |
| InChI | InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=GYLDXIAOMVERTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(2-Amino-5-benzoxazolyl)-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 122.39999999999999 Ų | RDKit |
| 122.4 Ų | RDKit | |
| LogP | 2.2101699999999997 | RDKit |
| 2.2102 | RDKit | |
| Molar Refractivity | 85.53380000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 309.13380810000007 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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| 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 = 309.33 g/mol. Edit any field — others recompute live.
