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Ldn193189
CAS: 1062368-24-4 | C25H22N6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1062368-24-4
Molecular Formula:
C25H22N6
Molecular Mass:
406.49 g/mol
Names and Synonyms:
Ldn193189
Quinoline, 4-[6-[4-(1-piperazinyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-
4-[6-[4-(1-Piperazinyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
LDN 193189
DM 3189
Identifiers:
SMILES:
c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChI:
InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
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 | 406.49 g/mol | CAS Common Chemistry |
| 406.49300000000017 g/mol | RDKit | |
| 406.19059470400003 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/LDN193189 | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC(C=2C=NN3C=C(C=NC23)C=4C=CC(=CC4)N5CCNCC5)=C6C=CC=CC16 | CAS Common Chemistry |
| InChI | InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CDOVNWNANFFLFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[6-[4-(1-Piperazinyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline | CAS Common Chemistry |
| LDN193189 | CAS Common Chemistry | |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 58.35 Ų | RDKit |
| LogP | 4.021100000000002 | RDKit |
| Molar Refractivity | 124.24270000000003 | RDKit |
