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

C97H60Cl2F4N20O8 — CID 161265227

IUPAC5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxamide;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESC#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1.C#Cc1cccc(Nc2nc3cc(C(N)=O)ccc3c3cncnc23)c1.CC(=O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ncncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ncncc12
InChIInChI=1S/C20H12F3N3O2.C20H13N5O.C20H12N4O2.C19H12ClFN4O.C18H11ClN4O2/c21-20(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;1-2-12-4-3-5-14(8-12)24-20-18-16(10-22-11-23-18)15-7-6-13(19(21)26)9-17(15)25-20;1-2-12-4-3-5-14(8-12)23-19-18-16(10-21-11-22-18)15-7-6-13(20(25)26)9-17(15)24-19;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;19-11-2-1-3-12(7-11)22-17-16-14(8-20-9-21-16)13-5-4-10(18(24)25)6-15(13)23-17/h1-10H,(H,25,26)(H,27,28);1,3-11H,(H2,21,26)(H,24,25);1,3-11H,(H,23,24)(H,25,26);2-9H,1H3,(H,24,25);1-9H,(H,22,23)(H,24,25)
InChIKeyVDCALUGNGGAUGQ-UHFFFAOYSA-N
MW1780.58 g/mol
LogP21.04
Rot. Bonds15

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

5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxamide;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 161265227) has the molecular formula C97H60Cl2F4N20O8 and a molecular weight of 1780.58 g/mol. Its IUPAC name is 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxamide;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxamide;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID161265227
Molecular FormulaC97H60Cl2F4N20O8
Molecular Weight1780.58 g/mol
Exact Mass1778.42
IUPAC Name5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxamide;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESC#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1.C#Cc1cccc(Nc2nc3cc(C(N)=O)ccc3c3cncnc23)c1.CC(=O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ncncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ncncc12
InChIInChI=1S/C20H12F3N3O2.C20H13N5O.C20H12N4O2.C19H12ClFN4O.C18H11ClN4O2/c21-20(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;1-2-12-4-3-5-14(8-12)24-20-18-16(10-22-11-23-18)15-7-6-13(19(21)26)9-17(15)25-20;1-2-12-4-3-5-14(8-12)23-19-18-16(10-21-11-22-18)15-7-6-13(20(25)26)9-17(15)24-19;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;19-11-2-1-3-12(7-11)22-17-16-14(8-20-9-21-16)13-5-4-10(18(24)25)6-15(13)23-17/h1-10H,(H,25,26)(H,27,28);1,3-11H,(H2,21,26)(H,24,25);1,3-11H,(H,23,24)(H,25,26);2-9H,1H3,(H,24,25);1-9H,(H,22,23)(H,24,25)
InChIKeyVDCALUGNGGAUGQ-UHFFFAOYSA-N
XLogP21.04
TPSA412.67 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001780.58
LogP ≤ 521.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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

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Related Compounds

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
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

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxamide;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxamide;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 161265227) is 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxamide;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxamide;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxamide;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid is C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1.C#Cc1cccc(Nc2nc3cc(C(N)=O)ccc3c3cncnc23)c1.CC(=O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ncncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ncncc12.
What is the InChIKey of 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxamide;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is VDCALUGNGGAUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O2.C20H13N5O.C20H12N4O2.C19H12ClFN4O.C18H11ClN4O2/c21-20(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;1-2-12-4-3-5-14(8-12)24-20-18-16(10-22-11-23-18)15-7-6-13(19(21)26)9-17(15)25-20;1-2-12-4-3-5-14(8-12)23-19-18-16(10-21-11-22-18)15-7-6-13(20(25)26)9-17(15)24-19;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;19-11-2-1-3-12(7-11)22-17-16-14(8-20-9-21-16)13-5-4-10(18(24)25)6-15(13)23-17/h1-10H,(H,25,26)(H,27,28);1,3-11H,(H2,21,26)(H,24,25);1,3-11H,(H,23,24)(H,25,26);2-9H,1H3,(H,24,25);1-9H,(H,22,23)(H,24,25).
What are the key properties of 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxamide;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxamide;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 1780.58 g/mol, XLogP of 21.04, 15 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxamide;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 161265227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).