5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate

C50H30ClF4N11O6 — CID 158715390

IUPAC5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Cl)c1ncncc12.COC(=O)c1ccc2c(c1)nc(Nc1cc(F)cc(F)c1)c1ncncc12.O=C(O)c1ccc2c(c1)nc(Nc1cc(F)cc(F)c1)c1ncncc12
InChIInChI=1S/C19H12F2N4O2.C18H10F2N4O2.C13H8ClN3O2/c1-27-19(26)10-2-3-14-15-8-22-9-23-17(15)18(25-16(14)4-10)24-13-6-11(20)5-12(21)7-13;19-10-4-11(20)6-12(5-10)23-17-16-14(7-21-8-22-16)13-2-1-9(18(25)26)3-15(13)24-17;1-19-13(18)7-2-3-8-9-5-15-6-16-11(9)12(14)17-10(8)4-7/h2-9H,1H3,(H,24,25);1-8H,(H,23,24)(H,25,26);2-6H,1H3
InChIKeyIJFZFGXHXWLGIZ-UHFFFAOYSA-N
MW992.31 g/mol
LogP10.50
Rot. Bonds7

About 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate

5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate (PubChem CID 158715390) has the molecular formula C50H30ClF4N11O6 and a molecular weight of 992.31 g/mol. Its IUPAC name is 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate.

Molecular Properties

Compound Name5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate
PubChem CID158715390
Molecular FormulaC50H30ClF4N11O6
Molecular Weight992.31 g/mol
Exact Mass991.20
IUPAC Name5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Cl)c1ncncc12.COC(=O)c1ccc2c(c1)nc(Nc1cc(F)cc(F)c1)c1ncncc12.O=C(O)c1ccc2c(c1)nc(Nc1cc(F)cc(F)c1)c1ncncc12
InChIInChI=1S/C19H12F2N4O2.C18H10F2N4O2.C13H8ClN3O2/c1-27-19(26)10-2-3-14-15-8-22-9-23-17(15)18(25-16(14)4-10)24-13-6-11(20)5-12(21)7-13;19-10-4-11(20)6-12(5-10)23-17-16-14(7-21-8-22-16)13-2-1-9(18(25)26)3-15(13)24-17;1-19-13(18)7-2-3-8-9-5-15-6-16-11(9)12(14)17-10(8)4-7/h2-9H,1H3,(H,24,25);1-8H,(H,23,24)(H,25,26);2-6H,1H3
InChIKeyIJFZFGXHXWLGIZ-UHFFFAOYSA-N
XLogP10.50
TPSA229.97 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.31
LogP ≤ 510.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
5-(4-Chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 56835080
Methyl 5-chloropyrimido(4,5-c)quinoline-8-carboxylate
CID 50942242
5-(3-Chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid
CID 50942730
5-(3-Chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 50942731
5-(3-Chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316958
5-(3-Chloroanilino)-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316959
3,5-Dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316960
5-(3,5-Difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53318248
5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53319610
5-(3-Chloroanilino)-3-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53319611
3-Amino-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53320897

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate?
The IUPAC name of 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate (CID 158715390) is 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate.
What is the SMILES notation for 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate?
The canonical SMILES for 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate is COC(=O)c1ccc2c(c1)nc(Cl)c1ncncc12.COC(=O)c1ccc2c(c1)nc(Nc1cc(F)cc(F)c1)c1ncncc12.O=C(O)c1ccc2c(c1)nc(Nc1cc(F)cc(F)c1)c1ncncc12.
What is the InChIKey of 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate?
The InChIKey is IJFZFGXHXWLGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N4O2.C18H10F2N4O2.C13H8ClN3O2/c1-27-19(26)10-2-3-14-15-8-22-9-23-17(15)18(25-16(14)4-10)24-13-6-11(20)5-12(21)7-13;19-10-4-11(20)6-12(5-10)23-17-16-14(7-21-8-22-16)13-2-1-9(18(25)26)3-15(13)24-17;1-19-13(18)7-2-3-8-9-5-15-6-16-11(9)12(14)17-10(8)4-7/h2-9H,1H3,(H,24,25);1-8H,(H,23,24)(H,25,26);2-6H,1H3.
What are the key properties of 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate?
5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate has a molecular weight of 992.31 g/mol, XLogP of 10.50, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate is sourced from PubChem (CID 158715390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).