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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
Names and Synonyms:
1-(1,1-Dimethylethyl)-3-(1-Naphthalenylmethyl)-1H-Pyrazolo[3,4-D]Pyrimidin-4-Amine
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-(1,1-dimethylethyl)-3-(1-naphthalenylmethyl)-
1-(1,1-Dimethylethyl)-3-(1-naphthalenylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
1-NM-PP 1
PP 1 Analog II
1-tert-Butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
Identifiers:
SMILES:
CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.42 g/mol | CAS Common Chemistry |
| 331.4230000000001 g/mol | RDKit | |
| 331.1796956720001 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 69.62 Ų | RDKit |
| LogP | 3.9075000000000024 | RDKit |
| Molar Refractivity | 101.48540000000004 | RDKit |
