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N1-(3,5-Dimethoxyphenyl)-N2-(1-Methylethyl)-N1-[3-(1-Methyl-1H-Pyrazol-4-Yl)-6-Quinoxalinyl]-1,2-Ethanediamine
CAS: 1346242-81-6 | C25H30N6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1346242-81-6
Molecular Formula:
C25H30N6O2
Molecular Mass:
446.56 g/mol
Names and Synonyms:
N1-(3,5-Dimethoxyphenyl)-N2-(1-Methylethyl)-N1-[3-(1-Methyl-1H-Pyrazol-4-Yl)-6-Quinoxalinyl]-1,2-Ethanediamine
1,2-Ethanediamine, N1-(3,5-dimethoxyphenyl)-N2-(1-methylethyl)-N1-[3-(1-methyl-1H-pyrazol-4-yl)-6-quinoxalinyl]-
N1-(3,5-Dimethoxyphenyl)-N2-(1-methylethyl)-N1-[3-(1-methyl-1H-pyrazol-4-yl)-6-quinoxalinyl]-1,2-ethanediamine
Erdafitinib
JNJ 42756493
Balversa
Identifiers:
SMILES:
COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChI:
InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3
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 |
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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 | 446.56 g/mol | CAS Common Chemistry |
| 446.5550000000001 g/mol | RDKit | |
| 446.2430242000001 g/mol | RDKit | |
| Canonical SMILES | N1=CC(=NC=2C=C(C=CC12)N(C=3C=C(OC)C=C(OC)C3)CCNC(C)C)C=4C=NN(C4)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OLAHOMJCDNXHFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N1-(3,5-Dimethoxyphenyl)-N2-(1-methylethyl)-N1-[3-(1-methyl-1H-pyrazol-4-yl)-6-quinoxalinyl]-1,2-ethanediamine | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 77.33 Ų | RDKit |
| LogP | 4.183600000000003 | RDKit |
| Molar Refractivity | 131.43069999999997 | RDKit |
