3-amino-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid

C58H48F3N15O6 — CID 159437573

IUPAC3-amino-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCN(C)c1ncc2c(n1)c(NC1CC1)nc1cc(C(=O)O)ccc12.Nc1ncc2c(n1)c(Nc1cccc(C(F)(F)F)c1)nc1cc(C(=O)O)ccc12.O=C(O)c1ccc2c(c1)nc(NC1CC1)c1nc(CCc3ccncc3)ncc12
InChIInChI=1S/C22H19N5O2.C19H12F3N5O2.C17H17N5O2/c28-22(29)14-2-5-16-17-12-24-19(6-1-13-7-9-23-10-8-13)27-20(17)21(25-15-3-4-15)26-18(16)11-14;20-19(21,22)10-2-1-3-11(7-10)25-16-15-13(8-24-18(23)27-15)12-5-4-9(17(28)29)6-14(12)26-16;1-22(2)17-18-8-12-11-6-3-9(16(23)24)7-13(11)20-15(14(12)21-17)19-10-4-5-10/h2,5,7-12,15H,1,3-4,6H2,(H,25,26)(H,28,29);1-8H,(H,25,26)(H,28,29)(H2,23,24,27);3,6-8,10H,4-5H2,1-2H3,(H,19,20)(H,23,24)
InChIKeyLRTPWEKWXRFTPH-UHFFFAOYSA-N
MW1108.11 g/mol
LogP10.37
Rot. Bonds13

About 3-amino-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid

3-amino-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 159437573) has the molecular formula C58H48F3N15O6 and a molecular weight of 1108.11 g/mol. Its IUPAC name is 3-amino-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID159437573
Molecular FormulaC58H48F3N15O6
Molecular Weight1108.11 g/mol
Exact Mass1107.39
IUPAC Name3-amino-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCN(C)c1ncc2c(n1)c(NC1CC1)nc1cc(C(=O)O)ccc12.Nc1ncc2c(n1)c(Nc1cccc(C(F)(F)F)c1)nc1cc(C(=O)O)ccc12.O=C(O)c1ccc2c(c1)nc(NC1CC1)c1nc(CCc3ccncc3)ncc12
InChIInChI=1S/C22H19N5O2.C19H12F3N5O2.C17H17N5O2/c28-22(29)14-2-5-16-17-12-24-19(6-1-13-7-9-23-10-8-13)27-20(17)21(25-15-3-4-15)26-18(16)11-14;20-19(21,22)10-2-1-3-11(7-10)25-16-15-13(8-24-18(23)27-15)12-5-4-9(17(28)29)6-14(12)26-16;1-22(2)17-18-8-12-11-6-3-9(16(23)24)7-13(11)20-15(14(12)21-17)19-10-4-5-10/h2,5,7-12,15H,1,3-4,6H2,(H,25,26)(H,28,29);1-8H,(H,25,26)(H,28,29)(H2,23,24,27);3,6-8,10H,4-5H2,1-2H3,(H,19,20)(H,23,24)
InChIKeyLRTPWEKWXRFTPH-UHFFFAOYSA-N
XLogP10.37
TPSA306.15 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001108.11
LogP ≤ 510.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-amino-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(2-pyridin-4-ylethyl)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
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-(3-Cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25002772
5-(3-Ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 72200352
5-[2-(Dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942338
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 3-amino-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 3-amino-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 159437573) is 3-amino-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 3-amino-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 3-amino-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid is CN(C)c1ncc2c(n1)c(NC1CC1)nc1cc(C(=O)O)ccc12.Nc1ncc2c(n1)c(Nc1cccc(C(F)(F)F)c1)nc1cc(C(=O)O)ccc12.O=C(O)c1ccc2c(c1)nc(NC1CC1)c1nc(CCc3ccncc3)ncc12.
What is the InChIKey of 3-amino-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is LRTPWEKWXRFTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2.C19H12F3N5O2.C17H17N5O2/c28-22(29)14-2-5-16-17-12-24-19(6-1-13-7-9-23-10-8-13)27-20(17)21(25-15-3-4-15)26-18(16)11-14;20-19(21,22)10-2-1-3-11(7-10)25-16-15-13(8-24-18(23)27-15)12-5-4-9(17(28)29)6-14(12)26-16;1-22(2)17-18-8-12-11-6-3-9(16(23)24)7-13(11)20-15(14(12)21-17)19-10-4-5-10/h2,5,7-12,15H,1,3-4,6H2,(H,25,26)(H,28,29);1-8H,(H,25,26)(H,28,29)(H2,23,24,27);3,6-8,10H,4-5H2,1-2H3,(H,19,20)(H,23,24).
What are the key properties of 3-amino-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
3-amino-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 1108.11 g/mol, XLogP of 10.37, 13 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 159437573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).