[2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid

C20H19ClFN4O6P — CID 69436478

IUPAC[2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid
SMILESO=C(CP(=O)(O)O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1
InChIInChI=1S/C20H19ClFN4O6P/c21-14-5-11(1-2-15(14)22)25-20-13-6-17(26-19(27)9-33(28,29)30)18(7-16(13)23-10-24-20)32-12-3-4-31-8-12/h1-2,5-7,10,12H,3-4,8-9H2,(H,26,27)(H,23,24,25)(H2,28,29,30)
InChIKeyFTDXHHMNBJQGLR-UHFFFAOYSA-N
MW496.82 g/mol
LogP3.45
Rot. Bonds7

About [2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid

[2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid (PubChem CID 69436478) has the molecular formula C20H19ClFN4O6P and a molecular weight of 496.82 g/mol. Its IUPAC name is [2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid
PubChem CID69436478
Molecular FormulaC20H19ClFN4O6P
Molecular Weight496.82 g/mol
Exact Mass496.07
IUPAC Name[2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid
SMILESO=C(CP(=O)(O)O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1
InChIInChI=1S/C20H19ClFN4O6P/c21-14-5-11(1-2-15(14)22)25-20-13-6-17(26-19(27)9-33(28,29)30)18(7-16(13)23-10-24-20)32-12-3-4-31-8-12/h1-2,5-7,10,12H,3-4,8-9H2,(H,26,27)(H,23,24,25)(H2,28,29,30)
InChIKeyFTDXHHMNBJQGLR-UHFFFAOYSA-N
XLogP3.45
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.82
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid with MolForge

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Launch Full Analysis

Related Compounds

1-amino-3-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]urea
CID 174996184
N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 143534857
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]formamide
CID 154631182
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 97041548
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2,3,4,5-tetrafluoro-6-methylsulfinylbenzamide
CID 170670876
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 66936857
(3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid
CID 122422254
4-N-(3-chloro-4-fluorophenyl)-7-[(3S)-oxolan-3-yl]oxy-6-N-piperidin-4-ylquinazoline-4,6-diamine
CID 122422259
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide
CID 122191942
4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide
CID 66670160
4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide
CID 66780352
(E)-N-[4-(3-chloro-4-fluoroanilino)-6-[(3R)-oxolan-3-yl]oxyquinazolin-7-yl]-4-(dimethylamino)but-2-enamide
CID 162657752

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid (CID 69436478) is [2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid is O=C(CP(=O)(O)O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1.
What is the InChIKey of [2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid?
The InChIKey is FTDXHHMNBJQGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN4O6P/c21-14-5-11(1-2-15(14)22)25-20-13-6-17(26-19(27)9-33(28,29)30)18(7-16(13)23-10-24-20)32-12-3-4-31-8-12/h1-2,5-7,10,12H,3-4,8-9H2,(H,26,27)(H,23,24,25)(H2,28,29,30).
What are the key properties of [2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid?
[2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid has a molecular weight of 496.82 g/mol, XLogP of 3.45, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 69436478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).