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5-[2,4-Bis[(3S)-3-Methyl-4-Morpholinyl]Pyrido[2,3-D]Pyrimidin-7-Yl]-2-Methoxybenzenemethanol
CAS: 1009298-09-2 | C25H31N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1009298-09-2
Molecular Formula:
C25H31N5O4
Molecular Mass:
465.55 g/mol
Names and Synonyms:
5-[2,4-Bis[(3S)-3-Methyl-4-Morpholinyl]Pyrido[2,3-D]Pyrimidin-7-Yl]-2-Methoxybenzenemethanol
Benzenemethanol, 5-[2,4-bis[(3S)-3-methyl-4-morpholinyl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxy-
5-[2,4-Bis[(3S)-3-methyl-4-morpholinyl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzenemethanol
[5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[5,6-e]pyrimidin-7-yl]-2-methoxyphenyl]methanol
[5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol
AZD 8055
CCG 168
NVP-CCG 168
[5-[2,4-Bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol
AZD-8055
AZD8055
Identifiers:
SMILES:
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO
InChI:
InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1
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 |
| 465.55400000000026 g/mol | RDKit | |
| 465.23760447200004 g/mol | RDKit | |
| Canonical SMILES | OCC=1C=C(C=CC1OC)C2=NC=3N=C(N=C(C3C=C2)N4CCOCC4C)N5CCOCC5C | CAS Common Chemistry |
| InChI | InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KVLFRAWTRWDEDF-IRXDYDNUSA-N | CAS Common Chemistry |
| Name | 5-[2,4-Bis[(3S)-3-methyl-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 |
