[4-(N-benzamidoanilino)-6-methoxyquinazolin-7-yl] trifluoromethanesulfonate

C23H17F3N4O5S — CID 87538326

IUPAC[4-(N-benzamidoanilino)-6-methoxyquinazolin-7-yl] trifluoromethanesulfonate
SMILESCOc1cc2c(N(NC(=O)c3ccccc3)c3ccccc3)ncnc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H17F3N4O5S/c1-34-19-12-17-18(13-20(19)35-36(32,33)23(24,25)26)27-14-28-21(17)30(16-10-6-3-7-11-16)29-22(31)15-8-4-2-5-9-15/h2-14H,1H3,(H,29,31)
InChIKeyIBPGMTFIMHXBCD-UHFFFAOYSA-N
MW518.47 g/mol
LogP4.35
Rot. Bonds7

About [4-(N-benzamidoanilino)-6-methoxyquinazolin-7-yl] trifluoromethanesulfonate

[4-(N-benzamidoanilino)-6-methoxyquinazolin-7-yl] trifluoromethanesulfonate (PubChem CID 87538326) has the molecular formula C23H17F3N4O5S and a molecular weight of 518.47 g/mol. Its IUPAC name is [4-(N-benzamidoanilino)-6-methoxyquinazolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(N-benzamidoanilino)-6-methoxyquinazolin-7-yl] trifluoromethanesulfonate
PubChem CID87538326
Molecular FormulaC23H17F3N4O5S
Molecular Weight518.47 g/mol
Exact Mass518.09
IUPAC Name[4-(N-benzamidoanilino)-6-methoxyquinazolin-7-yl] trifluoromethanesulfonate
SMILESCOc1cc2c(N(NC(=O)c3ccccc3)c3ccccc3)ncnc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H17F3N4O5S/c1-34-19-12-17-18(13-20(19)35-36(32,33)23(24,25)26)27-14-28-21(17)30(16-10-6-3-7-11-16)29-22(31)15-8-4-2-5-9-15/h2-14H,1H3,(H,29,31)
InChIKeyIBPGMTFIMHXBCD-UHFFFAOYSA-N
XLogP4.35
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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 [4-(N-benzamidoanilino)-6-methoxyquinazolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(N-benzamidoanilino)-6-methoxyquinazolin-7-yl] trifluoromethanesulfonate (CID 87538326) is [4-(N-benzamidoanilino)-6-methoxyquinazolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(N-benzamidoanilino)-6-methoxyquinazolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(N-benzamidoanilino)-6-methoxyquinazolin-7-yl] trifluoromethanesulfonate is COc1cc2c(N(NC(=O)c3ccccc3)c3ccccc3)ncnc2cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-(N-benzamidoanilino)-6-methoxyquinazolin-7-yl] trifluoromethanesulfonate?
The InChIKey is IBPGMTFIMHXBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O5S/c1-34-19-12-17-18(13-20(19)35-36(32,33)23(24,25)26)27-14-28-21(17)30(16-10-6-3-7-11-16)29-22(31)15-8-4-2-5-9-15/h2-14H,1H3,(H,29,31).
What are the key properties of [4-(N-benzamidoanilino)-6-methoxyquinazolin-7-yl] trifluoromethanesulfonate?
[4-(N-benzamidoanilino)-6-methoxyquinazolin-7-yl] trifluoromethanesulfonate has a molecular weight of 518.47 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-benzamidoanilino)-6-methoxyquinazolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87538326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).