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Molecule
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
Identifiers
CAS Registry Number
1062368-24-4
SMILES
c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChI Key
CDOVNWNANFFLFJ-UHFFFAOYSA-N
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
Names and Synonyms
- Ldn193189 Synonym
- Quinoline, 4-[6-[4-(1-piperazinyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]- Synonym
- 4-[6-[4-(1-Piperazinyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline Synonym
- LDN 193189 Synonym
- DM 3189 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.49 g/mol | CAS Common Chemistry |
| 406.49300000000017 g/mol | RDKit | |
| 406.493 g/mol | RDKit | |
| 407.501 g/mol | chempirical lib | |
| 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 |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 58.35 Ų | RDKit |
| 64.12 Ų | chempirical lib | |
| LogP | 4.021100000000002 | RDKit |
| 4.0211 | RDKit | |
| Molar Refractivity | 124.24270000000003 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.16 | RDKit |
| Exact Mass | 406.19059470400003 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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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.
External Resources
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MW = 406.49 g/mol. Edit any field — others recompute live.
