5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid

C64H51Cl2F3N14O6 — CID 158684406

IUPAC5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCC(C)Cc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12.CCNc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc12
InChIInChI=1S/C22H19ClN4O2.C22H16F3N5O2.C20H16ClN5O2/c1-12(2)8-19-24-11-17-16-7-6-13(22(28)29)9-18(16)26-21(20(17)27-19)25-15-5-3-4-14(23)10-15;23-22(24,25)12-2-1-3-14(9-12)27-19-18-16(10-26-21(30-18)28-13-5-6-13)15-7-4-11(20(31)32)8-17(15)29-19;1-2-22-20-23-10-15-14-7-6-11(19(27)28)8-16(14)25-18(17(15)26-20)24-13-5-3-4-12(21)9-13/h3-7,9-12H,8H2,1-2H3,(H,25,26)(H,28,29);1-4,7-10,13H,5-6H2,(H,27,29)(H,31,32)(H,26,28,30);3-10H,2H2,1H3,(H,24,25)(H,27,28)(H,22,23,26)
InChIKeyIFNWOQUPEQOPPX-UHFFFAOYSA-N
MW1240.10 g/mol
LogP15.39
Rot. Bonds15

About 5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid

5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 158684406) has the molecular formula C64H51Cl2F3N14O6 and a molecular weight of 1240.10 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID158684406
Molecular FormulaC64H51Cl2F3N14O6
Molecular Weight1240.10 g/mol
Exact Mass1238.34
IUPAC Name5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCC(C)Cc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12.CCNc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc12
InChIInChI=1S/C22H19ClN4O2.C22H16F3N5O2.C20H16ClN5O2/c1-12(2)8-19-24-11-17-16-7-6-13(22(28)29)9-18(16)26-21(20(17)27-19)25-15-5-3-4-14(23)10-15;23-22(24,25)12-2-1-3-14(9-12)27-19-18-16(10-26-21(30-18)28-13-5-6-13)15-7-4-11(20(31)32)8-17(15)29-19;1-2-22-20-23-10-15-14-7-6-11(19(27)28)8-16(14)25-18(17(15)26-20)24-13-5-3-4-12(21)9-13/h3-7,9-12H,8H2,1-2H3,(H,25,26)(H,28,29);1-4,7-10,13H,5-6H2,(H,27,29)(H,31,32)(H,26,28,30);3-10H,2H2,1H3,(H,24,25)(H,27,28)(H,22,23,26)
InChIKeyIFNWOQUPEQOPPX-UHFFFAOYSA-N
XLogP15.39
TPSA288.06 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001240.10
LogP ≤ 515.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid with MolForge

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Related Compounds

CX-5279
CID 72200387
3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
5-(4-Chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 56835080
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-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-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 158684406) is 5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid is CC(C)Cc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12.CCNc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc12.
What is the InChIKey of 5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is IFNWOQUPEQOPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2.C22H16F3N5O2.C20H16ClN5O2/c1-12(2)8-19-24-11-17-16-7-6-13(22(28)29)9-18(16)26-21(20(17)27-19)25-15-5-3-4-14(23)10-15;23-22(24,25)12-2-1-3-14(9-12)27-19-18-16(10-26-21(30-18)28-13-5-6-13)15-7-4-11(20(31)32)8-17(15)29-19;1-2-22-20-23-10-15-14-7-6-11(19(27)28)8-16(14)25-18(17(15)26-20)24-13-5-3-4-12(21)9-13/h3-7,9-12H,8H2,1-2H3,(H,25,26)(H,28,29);1-4,7-10,13H,5-6H2,(H,27,29)(H,31,32)(H,26,28,30);3-10H,2H2,1H3,(H,24,25)(H,27,28)(H,22,23,26).
What are the key properties of 5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 1240.10 g/mol, XLogP of 15.39, 15 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 158684406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).