5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;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]pyrimido[4,5-c]quinoline-8-carboxylic acid

C77H47ClF3N17O7 — CID 161136675

IUPAC5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;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]pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESC#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1.C#Cc1cccc(Nc2nc3cc(C(N)=O)ccc3c3cncnc23)c1.O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1ncncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ncncc12
InChIInChI=1S/C20H13N5O.C20H12N4O2.C19H11F3N4O2.C18H11ClN4O2/c1-2-12-4-3-5-14(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;20-19(21,22)11-2-1-3-12(7-11)25-17-16-14(8-23-9-24-16)13-5-4-10(18(27)28)6-15(13)26-17;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/h1,3-11H,(H2,21,26)(H,24,25);1,3-11H,(H,23,24)(H,25,26);1-9H,(H,25,26)(H,27,28);1-9H,(H,22,23)(H,24,25)
InChIKeyUMWSVLAIAHYJRH-UHFFFAOYSA-N
MW1414.78 g/mol
LogP15.51
Rot. Bonds12

About 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;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]pyrimido[4,5-c]quinoline-8-carboxylic acid

5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;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]pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 161136675) has the molecular formula C77H47ClF3N17O7 and a molecular weight of 1414.78 g/mol. Its IUPAC name is 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;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]pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;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]pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID161136675
Molecular FormulaC77H47ClF3N17O7
Molecular Weight1414.78 g/mol
Exact Mass1413.35
IUPAC Name5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;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]pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESC#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1.C#Cc1cccc(Nc2nc3cc(C(N)=O)ccc3c3cncnc23)c1.O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1ncncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ncncc12
InChIInChI=1S/C20H13N5O.C20H12N4O2.C19H11F3N4O2.C18H11ClN4O2/c1-2-12-4-3-5-14(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;20-19(21,22)11-2-1-3-12(7-11)25-17-16-14(8-23-9-24-16)13-5-4-10(18(27)28)6-15(13)26-17;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/h1,3-11H,(H2,21,26)(H,24,25);1,3-11H,(H,23,24)(H,25,26);1-9H,(H,25,26)(H,27,28);1-9H,(H,22,23)(H,24,25)
InChIKeyUMWSVLAIAHYJRH-UHFFFAOYSA-N
XLogP15.51
TPSA357.79 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001414.78
LogP ≤ 515.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

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;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]pyrimido[4,5-c]quinoline-8-carboxylic acid with MolForge

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Related Compounds

5-(3-Ethynylphenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 53326156
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
5-(3-Ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 72200352
5-(3-Chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942441
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

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;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]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;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]pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 161136675) is 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;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]pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;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]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;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]pyrimido[4,5-c]quinoline-8-carboxylic acid is C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1.C#Cc1cccc(Nc2nc3cc(C(N)=O)ccc3c3cncnc23)c1.O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1ncncc12.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;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]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is UMWSVLAIAHYJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O.C20H12N4O2.C19H11F3N4O2.C18H11ClN4O2/c1-2-12-4-3-5-14(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;20-19(21,22)11-2-1-3-12(7-11)25-17-16-14(8-23-9-24-16)13-5-4-10(18(27)28)6-15(13)26-17;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/h1,3-11H,(H2,21,26)(H,24,25);1,3-11H,(H,23,24)(H,25,26);1-9H,(H,25,26)(H,27,28);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;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]pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;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]pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 1414.78 g/mol, XLogP of 15.51, 12 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;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]pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 161136675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).