[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] trifluoromethanesulfonate;N-(3-chloro-4-fluorophenyl)-6-diethoxyphosphoryl-7-methoxyquinazolin-4-amine

C35H30Cl2F5N6O8PS — CID 158048230

IUPAC[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] trifluoromethanesulfonate;N-(3-chloro-4-fluorophenyl)-6-diethoxyphosphoryl-7-methoxyquinazolin-4-amine
SMILESCCOP(=O)(OCC)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H20ClFN3O4P.C16H10ClF4N3O4S/c1-4-27-29(25,28-5-2)18-9-13-16(10-17(18)26-3)22-11-23-19(13)24-12-6-7-15(21)14(20)8-12;1-27-13-6-12-9(5-14(13)28-29(25,26)16(19,20)21)15(23-7-22-12)24-8-2-3-11(18)10(17)4-8/h6-11H,4-5H2,1-3H3,(H,22,23,24);2-7H,1H3,(H,22,23,24)
InChIKeyFJEBBCASNQYPIF-UHFFFAOYSA-N
MW891.60 g/mol
LogP9.47
Rot. Bonds13

About [4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] trifluoromethanesulfonate;N-(3-chloro-4-fluorophenyl)-6-diethoxyphosphoryl-7-methoxyquinazolin-4-amine

[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] trifluoromethanesulfonate;N-(3-chloro-4-fluorophenyl)-6-diethoxyphosphoryl-7-methoxyquinazolin-4-amine (PubChem CID 158048230) has the molecular formula C35H30Cl2F5N6O8PS and a molecular weight of 891.60 g/mol. Its IUPAC name is [4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] trifluoromethanesulfonate;N-(3-chloro-4-fluorophenyl)-6-diethoxyphosphoryl-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] trifluoromethanesulfonate;N-(3-chloro-4-fluorophenyl)-6-diethoxyphosphoryl-7-methoxyquinazolin-4-amine
PubChem CID158048230
Molecular FormulaC35H30Cl2F5N6O8PS
Molecular Weight891.60 g/mol
Exact Mass890.09
IUPAC Name[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] trifluoromethanesulfonate;N-(3-chloro-4-fluorophenyl)-6-diethoxyphosphoryl-7-methoxyquinazolin-4-amine
SMILESCCOP(=O)(OCC)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H20ClFN3O4P.C16H10ClF4N3O4S/c1-4-27-29(25,28-5-2)18-9-13-16(10-17(18)26-3)22-11-23-19(13)24-12-6-7-15(21)14(20)8-12;1-27-13-6-12-9(5-14(13)28-29(25,26)16(19,20)21)15(23-7-22-12)24-8-2-3-11(18)10(17)4-8/h6-11H,4-5H2,1-3H3,(H,22,23,24);2-7H,1H3,(H,22,23,24)
InChIKeyFJEBBCASNQYPIF-UHFFFAOYSA-N
XLogP9.47
TPSA172.98 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.60
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] trifluoromethanesulfonate;N-(3-chloro-4-fluorophenyl)-6-diethoxyphosphoryl-7-methoxyquinazolin-4-amine with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
N-(3-chloro-4-fluorophenyl)-6-(ethoxymethoxy)-7-methoxyquinazolin-4-amine
CID 150119813
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401
2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid
CID 25224747
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
CID 159362199
1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
CID 159161370
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide
CID 143645931
N-(3-chloro-4-fluorophenyl)-6-(3-diethoxyphosphorylpropoxy)-7-methoxyquinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-6-(3-diethylphosphorylpropoxy)-7-methoxyquinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-6-[3-[dimethylphosphorylmethyl(methyl)phosphoryl]propoxy]-7-methoxyquinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-6-(3-dimethylphosphorylpropoxy)-7-methoxyquinazolin-4-amine
CID 162133992
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one
CID 157375772

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] trifluoromethanesulfonate;N-(3-chloro-4-fluorophenyl)-6-diethoxyphosphoryl-7-methoxyquinazolin-4-amine?
The IUPAC name of [4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] trifluoromethanesulfonate;N-(3-chloro-4-fluorophenyl)-6-diethoxyphosphoryl-7-methoxyquinazolin-4-amine (CID 158048230) is [4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] trifluoromethanesulfonate;N-(3-chloro-4-fluorophenyl)-6-diethoxyphosphoryl-7-methoxyquinazolin-4-amine.
What is the SMILES notation for [4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] trifluoromethanesulfonate;N-(3-chloro-4-fluorophenyl)-6-diethoxyphosphoryl-7-methoxyquinazolin-4-amine?
The canonical SMILES for [4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] trifluoromethanesulfonate;N-(3-chloro-4-fluorophenyl)-6-diethoxyphosphoryl-7-methoxyquinazolin-4-amine is CCOP(=O)(OCC)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] trifluoromethanesulfonate;N-(3-chloro-4-fluorophenyl)-6-diethoxyphosphoryl-7-methoxyquinazolin-4-amine?
The InChIKey is FJEBBCASNQYPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN3O4P.C16H10ClF4N3O4S/c1-4-27-29(25,28-5-2)18-9-13-16(10-17(18)26-3)22-11-23-19(13)24-12-6-7-15(21)14(20)8-12;1-27-13-6-12-9(5-14(13)28-29(25,26)16(19,20)21)15(23-7-22-12)24-8-2-3-11(18)10(17)4-8/h6-11H,4-5H2,1-3H3,(H,22,23,24);2-7H,1H3,(H,22,23,24).
What are the key properties of [4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] trifluoromethanesulfonate;N-(3-chloro-4-fluorophenyl)-6-diethoxyphosphoryl-7-methoxyquinazolin-4-amine?
[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] trifluoromethanesulfonate;N-(3-chloro-4-fluorophenyl)-6-diethoxyphosphoryl-7-methoxyquinazolin-4-amine has a molecular weight of 891.60 g/mol, XLogP of 9.47, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] trifluoromethanesulfonate;N-(3-chloro-4-fluorophenyl)-6-diethoxyphosphoryl-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 158048230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).