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Molecule
1-(1,1-Dimethylethyl)-3-(1-Naphthalenylmethyl)-1H-Pyrazolo[3,4-D]Pyrimidin-4-Amine
CAS: 221244-14-0 · C20H21N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 221244-14-0
- Molecular Formula
- C20H21N5
- Molecular Mass
- 331.42 g/mol
Identifiers
CAS Registry Number
221244-14-0
SMILES
CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21
InChI Key
GDQXJQSQYMMKRA-UHFFFAOYSA-N
InChI
InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
Names and Synonyms
- 1-(1,1-Dimethylethyl)-3-(1-Naphthalenylmethyl)-1H-Pyrazolo[3,4-D]Pyrimidin-4-Amine Systematic Name
- 1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-(1,1-dimethylethyl)-3-(1-naphthalenylmethyl)- Synonym
- 1-(1,1-Dimethylethyl)-3-(1-naphthalenylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine Synonym
- 1-NM-PP 1 Synonym
- PP 1 Analog II Synonym
- 1-tert-Butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.42 g/mol | CAS Common Chemistry |
| 331.4230000000001 g/mol | RDKit | |
| 331.423 g/mol | RDKit | |
| 332.431 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=NC2=C(C1N)C(=NN2C(C)(C)C)CC3=CC=CC=4C=CC=CC43 | CAS Common Chemistry |
| InChI | InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=GDQXJQSQYMMKRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl)-3-(1-naphthalenylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 69.62 Ų | RDKit |
| 75.1 Ų | chempirical lib | |
| LogP | 3.9075000000000024 | RDKit |
| 3.9075 | RDKit | |
| Molar Refractivity | 101.48540000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 331.1796956720001 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.
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MW = 331.42 g/mol. Edit any field — others recompute live.
