1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid

C79H49Cl3F7N13O7 — CID 157449301

IUPAC1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCC(=O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ncncc12.COC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1ccncc12
InChIInChI=1S/C20H11ClF3N3O2.C20H14ClN3O2.C20H12F3N3O2.C19H12ClFN4O/c21-16-4-2-11(8-15(16)20(22,23)24)26-18-13-5-6-25-9-14(13)12-3-1-10(19(28)29)7-17(12)27-18;1-26-20(25)12-5-6-15-17-11-22-8-7-16(17)19(24-18(15)9-12)23-14-4-2-3-13(21)10-14;21-20(22,23)12-2-1-3-13(9-12)25-18-15-6-7-24-10-16(15)14-5-4-11(19(27)28)8-17(14)26-18;1-10(26)11-2-4-13-14-8-22-9-23-18(14)19(25-17(13)6-11)24-12-3-5-16(21)15(20)7-12/h1-9H,(H,26,27)(H,28,29);2-11H,1H3,(H,23,24);1-10H,(H,25,26)(H,27,28);2-9H,1H3,(H,24,25)
InChIKeyBSPNZJRUCJVQRK-UHFFFAOYSA-N
MW1531.69 g/mol
LogP21.02
Rot. Bonds12

About 1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid

1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 157449301) has the molecular formula C79H49Cl3F7N13O7 and a molecular weight of 1531.69 g/mol. Its IUPAC name is 1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID157449301
Molecular FormulaC79H49Cl3F7N13O7
Molecular Weight1531.69 g/mol
Exact Mass1529.28
IUPAC Name1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCC(=O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ncncc12.COC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1ccncc12
InChIInChI=1S/C20H11ClF3N3O2.C20H14ClN3O2.C20H12F3N3O2.C19H12ClFN4O/c21-16-4-2-11(8-15(16)20(22,23)24)26-18-13-5-6-25-9-14(13)12-3-1-10(19(28)29)7-17(12)27-18;1-26-20(25)12-5-6-15-17-11-22-8-7-16(17)19(24-18(15)9-12)23-14-4-2-3-13(21)10-14;21-20(22,23)12-2-1-3-13(9-12)25-18-15-6-7-24-10-16(15)14-5-4-11(19(27)28)8-17(14)26-18;1-10(26)11-2-4-13-14-8-22-9-23-18(14)19(25-17(13)6-11)24-12-3-5-16(21)15(20)7-12/h1-9H,(H,26,27)(H,28,29);2-11H,1H3,(H,23,24);1-10H,(H,25,26)(H,27,28);2-9H,1H3,(H,24,25)
InChIKeyBSPNZJRUCJVQRK-UHFFFAOYSA-N
XLogP21.02
TPSA282.10 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001531.69
LogP ≤ 521.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid with MolForge

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Related Compounds

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
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
5-(3-Chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53323574
5-(3-Chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53324881
5-(3-Chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53324882
5-(3-Chloroanilino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53320898
3-[(3-Amino-3-oxopropyl)amino]-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57664052
5-(3-Chloro-4-fluoroanilino)-3-[2-(dimethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57664063
5-(3-Chloro-4-fluoroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57664072

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 157449301) is 1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid is CC(=O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ncncc12.COC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1ccncc12.
What is the InChIKey of 1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is BSPNZJRUCJVQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF3N3O2.C20H14ClN3O2.C20H12F3N3O2.C19H12ClFN4O/c21-16-4-2-11(8-15(16)20(22,23)24)26-18-13-5-6-25-9-14(13)12-3-1-10(19(28)29)7-17(12)27-18;1-26-20(25)12-5-6-15-17-11-22-8-7-16(17)19(24-18(15)9-12)23-14-4-2-3-13(21)10-14;21-20(22,23)12-2-1-3-13(9-12)25-18-15-6-7-24-10-16(15)14-5-4-11(19(27)28)8-17(14)26-18;1-10(26)11-2-4-13-14-8-22-9-23-18(14)19(25-17(13)6-11)24-12-3-5-16(21)15(20)7-12/h1-9H,(H,26,27)(H,28,29);2-11H,1H3,(H,23,24);1-10H,(H,25,26)(H,27,28);2-9H,1H3,(H,24,25).
What are the key properties of 1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 1531.69 g/mol, XLogP of 21.02, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 157449301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).