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Molecule
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
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Basic Information
- CAS Registry Number
- 1346242-81-6
- Molecular Formula
- C25H30N6O2
- Molecular Mass
- 446.56 g/mol
Identifiers
CAS Registry Number
1346242-81-6
SMILES
COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChI Key
OLAHOMJCDNXHFI-UHFFFAOYSA-N
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
Names and Synonyms
- N1-(3,5-Dimethoxyphenyl)-N2-(1-Methylethyl)-N1-[3-(1-Methyl-1H-Pyrazol-4-Yl)-6-Quinoxalinyl]-1,2-Ethanediamine Synonym
- 1,2-Ethanediamine, N1-(3,5-dimethoxyphenyl)-N2-(1-methylethyl)-N1-[3-(1-methyl-1H-pyrazol-4-yl)-6-quinoxalinyl]- Synonym
- N1-(3,5-Dimethoxyphenyl)-N2-(1-methylethyl)-N1-[3-(1-methyl-1H-pyrazol-4-yl)-6-quinoxalinyl]-1,2-ethanediamine Synonym
- Erdafitinib Synonym
- JNJ 42756493 Synonym
- Balversa Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.56 g/mol | CAS Common Chemistry |
| 446.5550000000001 g/mol | RDKit | |
| 446.555 g/mol | RDKit | |
| 447.563 g/mol | chempirical lib | |
| 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 |
| 7 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 77.33 Ų | RDKit |
| 82.58 Ų | chempirical lib | |
| LogP | 4.183600000000003 | RDKit |
| 4.1836 | RDKit | |
| Molar Refractivity | 131.43069999999997 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.32 | RDKit |
| Exact Mass | 446.2430242000001 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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| 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.
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MW = 446.56 g/mol. Edit any field — others recompute live.
