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Molecule
Torkinib
CAS: 1092351-67-1 · C16H16N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1092351-67-1
- Molecular Formula
- C16H16N6O
- Molecular Mass
- 308.34 g/mol
Identifiers
CAS Registry Number
1092351-67-1
SMILES
CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChI Key
MFAQYJIYDMLAIM-UHFFFAOYSA-N
InChI
InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)
Names and Synonyms
- Torkinib Synonym
- 1H-Indol-5-ol, 2-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]- Synonym
- 2-[4-Amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol Synonym
- PP 242 Synonym
- 2-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol Synonym
- Torkinib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.34 g/mol | CAS Common Chemistry |
| 308.345 g/mol | RDKit | |
| 309.353 g/mol | chempirical lib | |
| Canonical SMILES | OC=1C=CC=2NC(=CC2C1)C3=NN(C=4N=CN=C(N)C34)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=MFAQYJIYDMLAIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Torkinib | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 105.64 Ų | RDKit |
| 107.36 Ų | chempirical lib | |
| LogP | 2.8432999999999993 | RDKit |
| 2.8433 | RDKit | |
| Molar Refractivity | 89.07790000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| Exact Mass | 308.138559132 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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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.
External Resources
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MW = 308.34 g/mol. Edit any field — others recompute live.
