(3-aminophenyl)boronic acid;3-[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl]aniline;[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl] trifluoromethanesulfonate

C51H38BF3N8O7S — CID 159604203

IUPAC(3-aminophenyl)boronic acid;3-[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl]aniline;[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl] trifluoromethanesulfonate
SMILESNc1cccc(-c2cc(-c3ccc(Oc4ccccc4)nc3)cc3cncnc23)c1.Nc1cccc(B(O)O)c1.O=S(=O)(Oc1cc(-c2ccc(Oc3ccccc3)nc2)cc2cncnc12)C(F)(F)F
InChIInChI=1S/C25H18N4O.C20H12F3N3O4S.C6H8BNO2/c26-21-6-4-5-17(12-21)23-13-19(11-20-14-27-16-29-25(20)23)18-9-10-24(28-15-18)30-22-7-2-1-3-8-22;21-20(22,23)31(27,28)30-17-9-14(8-15-10-24-12-26-19(15)17)13-6-7-18(25-11-13)29-16-4-2-1-3-5-16;8-6-3-1-2-5(4-6)7(9)10/h1-16H,26H2;1-12H;1-4,9-10H,8H2
InChIKeyMLWDUTKCFSIDJJ-UHFFFAOYSA-N
MW974.79 g/mol
LogP9.39
Rot. Bonds10

About (3-aminophenyl)boronic acid;3-[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl]aniline;[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl] trifluoromethanesulfonate

(3-aminophenyl)boronic acid;3-[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl]aniline;[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl] trifluoromethanesulfonate (PubChem CID 159604203) has the molecular formula C51H38BF3N8O7S and a molecular weight of 974.79 g/mol. Its IUPAC name is (3-aminophenyl)boronic acid;3-[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl]aniline;[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-aminophenyl)boronic acid;3-[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl]aniline;[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl] trifluoromethanesulfonate
PubChem CID159604203
Molecular FormulaC51H38BF3N8O7S
Molecular Weight974.79 g/mol
Exact Mass974.26
IUPAC Name(3-aminophenyl)boronic acid;3-[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl]aniline;[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl] trifluoromethanesulfonate
SMILESNc1cccc(-c2cc(-c3ccc(Oc4ccccc4)nc3)cc3cncnc23)c1.Nc1cccc(B(O)O)c1.O=S(=O)(Oc1cc(-c2ccc(Oc3ccccc3)nc2)cc2cncnc12)C(F)(F)F
InChIInChI=1S/C25H18N4O.C20H12F3N3O4S.C6H8BNO2/c26-21-6-4-5-17(12-21)23-13-19(11-20-14-27-16-29-25(20)23)18-9-10-24(28-15-18)30-22-7-2-1-3-8-22;21-20(22,23)31(27,28)30-17-9-14(8-15-10-24-12-26-19(15)17)13-6-7-18(25-11-13)29-16-4-2-1-3-5-16;8-6-3-1-2-5(4-6)7(9)10/h1-16H,26H2;1-12H;1-4,9-10H,8H2
InChIKeyMLWDUTKCFSIDJJ-UHFFFAOYSA-N
XLogP9.39
TPSA231.67 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.79
LogP ≤ 59.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)boronic acid;3-[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl]aniline;[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl] trifluoromethanesulfonate?
The IUPAC name of (3-aminophenyl)boronic acid;3-[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl]aniline;[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl] trifluoromethanesulfonate (CID 159604203) is (3-aminophenyl)boronic acid;3-[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl]aniline;[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for (3-aminophenyl)boronic acid;3-[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl]aniline;[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for (3-aminophenyl)boronic acid;3-[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl]aniline;[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl] trifluoromethanesulfonate is Nc1cccc(-c2cc(-c3ccc(Oc4ccccc4)nc3)cc3cncnc23)c1.Nc1cccc(B(O)O)c1.O=S(=O)(Oc1cc(-c2ccc(Oc3ccccc3)nc2)cc2cncnc12)C(F)(F)F.
What is the InChIKey of (3-aminophenyl)boronic acid;3-[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl]aniline;[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl] trifluoromethanesulfonate?
The InChIKey is MLWDUTKCFSIDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O.C20H12F3N3O4S.C6H8BNO2/c26-21-6-4-5-17(12-21)23-13-19(11-20-14-27-16-29-25(20)23)18-9-10-24(28-15-18)30-22-7-2-1-3-8-22;21-20(22,23)31(27,28)30-17-9-14(8-15-10-24-12-26-19(15)17)13-6-7-18(25-11-13)29-16-4-2-1-3-5-16;8-6-3-1-2-5(4-6)7(9)10/h1-16H,26H2;1-12H;1-4,9-10H,8H2.
What are the key properties of (3-aminophenyl)boronic acid;3-[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl]aniline;[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl] trifluoromethanesulfonate?
(3-aminophenyl)boronic acid;3-[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl]aniline;[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl] trifluoromethanesulfonate has a molecular weight of 974.79 g/mol, XLogP of 9.39, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)boronic acid;3-[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl]aniline;[6-(6-phenoxy-3-pyridinyl)quinazolin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159604203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).