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Rel-5-[2-[(2R,6S)-2,6-Dimethyl-4-Morpholinyl]-4-(4-Morpholinyl)Pyrido[2,3-D]Pyrimidin-7-Yl]-2-Methoxybenzenemethanol
CAS: 938440-64-3 | C25H31N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
938440-64-3
Molecular Formula:
C25H31N5O4
Molecular Mass:
465.55 g/mol
Names and Synonyms:
Rel-5-[2-[(2R,6S)-2,6-Dimethyl-4-Morpholinyl]-4-(4-Morpholinyl)Pyrido[2,3-D]Pyrimidin-7-Yl]-2-Methoxybenzenemethanol
Benzenemethanol, 5-[2-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-4-(4-morpholinyl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxy-, rel-
rel-5-[2-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-4-(4-morpholinyl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzenemethanol
Ku 0063794
Identifiers:
SMILES:
COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO
InChI:
InChI=1/C25H31N5O4/c1-16-13-30(14-17(2)34-16)25-27-23-20(24(28-25)29-8-10-33-11-9-29)5-6-21(26-23)18-4-7-22(32-3)19(12-18)15-31/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17+
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 | 465.55 g/mol | CAS Common Chemistry |
| 465.5540000000002 g/mol | RDKit | |
| 465.237604472 g/mol | RDKit | |
| Canonical SMILES | OCC=1C=C(C=CC1OC)C2=NC=3N=C(N=C(C3C=C2)N4CCOCC4)N5CC(OC(C)C5)C | CAS Common Chemistry |
| InChI | InChI=1/C25H31N5O4/c1-16-13-30(14-17(2)34-16)25-27-23-20(24(28-25)29-8-10-33-11-9-29)5-6-21(26-23)18-4-7-22(32-3)19(12-18)15-31/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17+ | CAS Common Chemistry |
| InChI Key | InChIKey=RFSMUFRPPYDYRD-CALCHBBNNA-N | CAS Common Chemistry |
| Name | rel-5-[2-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-4-(4-morpholinyl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 93.07000000000001 Ų | RDKit |
| LogP | 2.6429000000000014 | RDKit |
| Molar Refractivity | 130.49780000000004 | RDKit |
