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Diethyl P-[2-[[4-[(3-Chloro-4-Fluorophenyl)Amino]-7-[[(3S)-Tetrahydro-3-Furanyl]Oxy]-6-Quinazolinyl]Amino]-2-Oxoethyl]Phosphonate
CAS: 618061-76-0 | C24H27ClFN4O6P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
618061-76-0
Molecular Formula:
C24H27ClFN4O6P
Molecular Mass:
552.93 g/mol
Names and Synonyms:
Diethyl P-[2-[[4-[(3-Chloro-4-Fluorophenyl)Amino]-7-[[(3S)-Tetrahydro-3-Furanyl]Oxy]-6-Quinazolinyl]Amino]-2-Oxoethyl]Phosphonate
Phosphonic acid, P-[2-[[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]amino]-2-oxoethyl]-, diethyl ester
Phosphonic acid, [2-[[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]amino]-2-oxoethyl]-, diethyl ester
Diethyl P-[2-[[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]amino]-2-oxoethyl]phosphonate
(S)-Diethyl 2-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-ylamino)-2-oxoethylphosphonate
Identifiers:
SMILES:
CCOP(=O)(CC(O)=Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)OCC
InChI:
InChI=1S/C24H27ClFN4O6P/c1-3-34-37(32,35-4-2)13-23(31)30-21-10-17-20(11-22(21)36-16-7-8-33-12-16)27-14-28-24(17)29-15-5-6-19(26)18(25)9-15/h5-6,9-11,14,16H,3-4,7-8,12-13H2,1-2H3,(H,30,31)(H,27,28,29)/t16-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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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 | 552.93 g/mol | CAS Common Chemistry |
| 552.9270000000002 g/mol | RDKit | |
| 552.134077114 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=2C(=NC=NC2NC3=CC=C(F)C(Cl)=C3)C=C1OC4COCC4)CP(=O)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H27ClFN4O6P/c1-3-34-37(32,35-4-2)13-23(31)30-21-10-17-20(11-22(21)36-16-7-8-33-12-16)27-14-28-24(17)29-15-5-6-19(26)18(25)9-15/h5-6,9-11,14,16H,3-4,7-8,12-13H2,1-2H3,(H,30,31)(H,27,28,29)/t16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FNGRCLBEXKFSST-INIZCTEOSA-N | CAS Common Chemistry |
| Name | Diethyl P-[2-[[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]amino]-2-oxoethyl]phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 124.39000000000001 Ų | RDKit |
| LogP | 6.187700000000005 | RDKit |
| Molar Refractivity | 139.53199999999987 | RDKit |
