6-(2-fluoroethoxy)-N-(6-methoxy-3-pyridinyl)quinolin-2-amine;2-fluoroethyl 4-methylbenzenesulfonate;2-[(6-methoxy-3-pyridinyl)amino]quinolin-6-ol

C41H40F2N6O7S — CID 161004183

IUPAC6-(2-fluoroethoxy)-N-(6-methoxy-3-pyridinyl)quinolin-2-amine;2-fluoroethyl 4-methylbenzenesulfonate;2-[(6-methoxy-3-pyridinyl)amino]quinolin-6-ol
SMILESCOc1ccc(Nc2ccc3cc(O)ccc3n2)cn1.COc1ccc(Nc2ccc3cc(OCCF)ccc3n2)cn1.Cc1ccc(S(=O)(=O)OCCF)cc1
InChIInChI=1S/C17H16FN3O2.C15H13N3O2.C9H11FO3S/c1-22-17-7-3-13(11-19-17)20-16-6-2-12-10-14(23-9-8-18)4-5-15(12)21-16;1-20-15-7-3-11(9-16-15)17-14-6-2-10-8-12(19)4-5-13(10)18-14;1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-7,10-11H,8-9H2,1H3,(H,20,21);2-9,19H,1H3,(H,17,18);2-5H,6-7H2,1H3
InChIKeyTWHBVJNMSLDSOY-UHFFFAOYSA-N
MW798.87 g/mol
LogP8.49
Rot. Bonds13

About 6-(2-fluoroethoxy)-N-(6-methoxy-3-pyridinyl)quinolin-2-amine;2-fluoroethyl 4-methylbenzenesulfonate;2-[(6-methoxy-3-pyridinyl)amino]quinolin-6-ol

6-(2-fluoroethoxy)-N-(6-methoxy-3-pyridinyl)quinolin-2-amine;2-fluoroethyl 4-methylbenzenesulfonate;2-[(6-methoxy-3-pyridinyl)amino]quinolin-6-ol (PubChem CID 161004183) has the molecular formula C41H40F2N6O7S and a molecular weight of 798.87 g/mol. Its IUPAC name is 6-(2-fluoroethoxy)-N-(6-methoxy-3-pyridinyl)quinolin-2-amine;2-fluoroethyl 4-methylbenzenesulfonate;2-[(6-methoxy-3-pyridinyl)amino]quinolin-6-ol.

Molecular Properties

Compound Name6-(2-fluoroethoxy)-N-(6-methoxy-3-pyridinyl)quinolin-2-amine;2-fluoroethyl 4-methylbenzenesulfonate;2-[(6-methoxy-3-pyridinyl)amino]quinolin-6-ol
PubChem CID161004183
Molecular FormulaC41H40F2N6O7S
Molecular Weight798.87 g/mol
Exact Mass798.26
IUPAC Name6-(2-fluoroethoxy)-N-(6-methoxy-3-pyridinyl)quinolin-2-amine;2-fluoroethyl 4-methylbenzenesulfonate;2-[(6-methoxy-3-pyridinyl)amino]quinolin-6-ol
SMILESCOc1ccc(Nc2ccc3cc(O)ccc3n2)cn1.COc1ccc(Nc2ccc3cc(OCCF)ccc3n2)cn1.Cc1ccc(S(=O)(=O)OCCF)cc1
InChIInChI=1S/C17H16FN3O2.C15H13N3O2.C9H11FO3S/c1-22-17-7-3-13(11-19-17)20-16-6-2-12-10-14(23-9-8-18)4-5-15(12)21-16;1-20-15-7-3-11(9-16-15)17-14-6-2-10-8-12(19)4-5-13(10)18-14;1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-7,10-11H,8-9H2,1H3,(H,20,21);2-9,19H,1H3,(H,17,18);2-5H,6-7H2,1H3
InChIKeyTWHBVJNMSLDSOY-UHFFFAOYSA-N
XLogP8.49
TPSA166.91 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.87
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-(2-fluoroethoxy)-N-(6-methoxy-3-pyridinyl)quinolin-2-amine;2-fluoroethyl 4-methylbenzenesulfonate;2-[(6-methoxy-3-pyridinyl)amino]quinolin-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoroethoxy)-N-(6-methoxy-3-pyridinyl)quinolin-2-amine;2-fluoroethyl 4-methylbenzenesulfonate;2-[(6-methoxy-3-pyridinyl)amino]quinolin-6-ol?
The IUPAC name of 6-(2-fluoroethoxy)-N-(6-methoxy-3-pyridinyl)quinolin-2-amine;2-fluoroethyl 4-methylbenzenesulfonate;2-[(6-methoxy-3-pyridinyl)amino]quinolin-6-ol (CID 161004183) is 6-(2-fluoroethoxy)-N-(6-methoxy-3-pyridinyl)quinolin-2-amine;2-fluoroethyl 4-methylbenzenesulfonate;2-[(6-methoxy-3-pyridinyl)amino]quinolin-6-ol.
What is the SMILES notation for 6-(2-fluoroethoxy)-N-(6-methoxy-3-pyridinyl)quinolin-2-amine;2-fluoroethyl 4-methylbenzenesulfonate;2-[(6-methoxy-3-pyridinyl)amino]quinolin-6-ol?
The canonical SMILES for 6-(2-fluoroethoxy)-N-(6-methoxy-3-pyridinyl)quinolin-2-amine;2-fluoroethyl 4-methylbenzenesulfonate;2-[(6-methoxy-3-pyridinyl)amino]quinolin-6-ol is COc1ccc(Nc2ccc3cc(O)ccc3n2)cn1.COc1ccc(Nc2ccc3cc(OCCF)ccc3n2)cn1.Cc1ccc(S(=O)(=O)OCCF)cc1.
What is the InChIKey of 6-(2-fluoroethoxy)-N-(6-methoxy-3-pyridinyl)quinolin-2-amine;2-fluoroethyl 4-methylbenzenesulfonate;2-[(6-methoxy-3-pyridinyl)amino]quinolin-6-ol?
The InChIKey is TWHBVJNMSLDSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2.C15H13N3O2.C9H11FO3S/c1-22-17-7-3-13(11-19-17)20-16-6-2-12-10-14(23-9-8-18)4-5-15(12)21-16;1-20-15-7-3-11(9-16-15)17-14-6-2-10-8-12(19)4-5-13(10)18-14;1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-7,10-11H,8-9H2,1H3,(H,20,21);2-9,19H,1H3,(H,17,18);2-5H,6-7H2,1H3.
What are the key properties of 6-(2-fluoroethoxy)-N-(6-methoxy-3-pyridinyl)quinolin-2-amine;2-fluoroethyl 4-methylbenzenesulfonate;2-[(6-methoxy-3-pyridinyl)amino]quinolin-6-ol?
6-(2-fluoroethoxy)-N-(6-methoxy-3-pyridinyl)quinolin-2-amine;2-fluoroethyl 4-methylbenzenesulfonate;2-[(6-methoxy-3-pyridinyl)amino]quinolin-6-ol has a molecular weight of 798.87 g/mol, XLogP of 8.49, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoroethoxy)-N-(6-methoxy-3-pyridinyl)quinolin-2-amine;2-fluoroethyl 4-methylbenzenesulfonate;2-[(6-methoxy-3-pyridinyl)amino]quinolin-6-ol is sourced from PubChem (CID 161004183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).