Diethyl P-[2-[[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]amino]-2-oxoethyl]phosphonate

C₂₄H₂₇ClFN₄O₆PCAS 618061-76-0552.92 g/mol

Open in Covalent MOL file

Aryl halide Ether Phosphonate Secondary amine

Properties

Molecular formula: C₂₄H₂₇ClFN₄O₆P
Molar mass: 552.92 g/mol
Exact mass: 552.1341 Da
logP: 6.19Crippen estimate
Polar surface area: 124.4 Å²
H-bond donors / acceptors: 2 / 9
Rotatable bonds: 11
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

618061-76-0

SMILES

CCOP(=O)(CC(O)=Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)OCC

InChIKey

FNGRCLBEXKFSST-INIZCTEOSA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

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
(S)-Diethyl 2-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-ylamino)-2-oxoethylphosphonate

Work with Diethyl P-[2-[[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]amino]-2-oxoethyl]phosphonate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

PubChem CAS Common Chemistry NIST WebBook