5-(cyclopropylamino)-3-(4-ethoxybutyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]propan-1-one;2-cyclopropyl-1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]ethanone

C71H66F6N14O5 — CID 160881727

About 5-(cyclopropylamino)-3-(4-ethoxybutyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]propan-1-one;2-cyclopropyl-1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]ethanone

5-(cyclopropylamino)-3-(4-ethoxybutyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]propan-1-one;2-cyclopropyl-1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]ethanone (PubChem CID 160881727) has the molecular formula C71H66F6N14O5 and a molecular weight of 1309.39 g/mol. Its IUPAC name is 5-(cyclopropylamino)-3-(4-ethoxybutyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]propan-1-one;2-cyclopropyl-1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]ethanone.

Molecular Properties

• Compound Name: 5-(cyclopropylamino)-3-(4-ethoxybutyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]propan-1-one;2-cyclopropyl-1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]ethanone
• PubChem CID: 160881727
• Molecular Formula: C71H66F6N14O5
• Molecular Weight: 1309.39 g/mol
• Exact Mass: 1308.52
• IUPAC Name: 5-(cyclopropylamino)-3-(4-ethoxybutyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]propan-1-one;2-cyclopropyl-1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]ethanone
• SMILES: CCC(=O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc12.CCOCCCCc1ncc2c(n1)c(NC1CC1)nc1cc(C(=O)O)ccc12.O=C(CC1CC1)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc12
• InChI: InChI=1S/C26H22F3N5O.C24H20F3N5O.C21H24N4O3/c27-26(28,29)16-2-1-3-18(12-16)31-24-23-20(13-30-25(34-23)32-17-7-8-17)19-9-6-15(11-21(19)33-24)22(35)10-14-4-5-14;1-2-20(33)13-6-9-17-18-12-28-23(30-15-7-8-15)32-21(18)22(31-19(17)10-13)29-16-5-3-4-14(11-16)24(25,26)27;1-2-28-10-4-3-5-18-22-12-16-15-9-6-13(21(26)27)11-17(15)24-20(19(16)25-18)23-14-7-8-14/h1-3,6,9,11-14,17H,4-5,7-8,10H2,(H,31,33)(H,30,32,34);3-6,9-12,15H,2,7-8H2,1H3,(H,29,31)(H,28,30,32);6,9,11-12,14H,2-5,7-8,10H2,1H3,(H,23,24)(H,26,27)
• InChIKey: SNCVBNWXAYUJMB-UHFFFAOYSA-N
• XLogP: 16.41
• TPSA: 256.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1309.39
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylamino)-3-(4-ethoxybutyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]propan-1-one;2-cyclopropyl-1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]ethanone?

The IUPAC name of 5-(cyclopropylamino)-3-(4-ethoxybutyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]propan-1-one;2-cyclopropyl-1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]ethanone (CID 160881727) is 5-(cyclopropylamino)-3-(4-ethoxybutyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]propan-1-one;2-cyclopropyl-1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]ethanone.

What is the SMILES notation for 5-(cyclopropylamino)-3-(4-ethoxybutyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]propan-1-one;2-cyclopropyl-1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]ethanone?

The canonical SMILES for 5-(cyclopropylamino)-3-(4-ethoxybutyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]propan-1-one;2-cyclopropyl-1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]ethanone is CCC(=O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc12.CCOCCCCc1ncc2c(n1)c(NC1CC1)nc1cc(C(=O)O)ccc12.O=C(CC1CC1)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc12.

What is the InChIKey of 5-(cyclopropylamino)-3-(4-ethoxybutyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]propan-1-one;2-cyclopropyl-1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]ethanone?

The InChIKey is SNCVBNWXAYUJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O.C24H20F3N5O.C21H24N4O3/c27-26(28,29)16-2-1-3-18(12-16)31-24-23-20(13-30-25(34-23)32-17-7-8-17)19-9-6-15(11-21(19)33-24)22(35)10-14-4-5-14;1-2-20(33)13-6-9-17-18-12-28-23(30-15-7-8-15)32-21(18)22(31-19(17)10-13)29-16-5-3-4-14(11-16)24(25,26)27;1-2-28-10-4-3-5-18-22-12-16-15-9-6-13(21(26)27)11-17(15)24-20(19(16)25-18)23-14-7-8-14/h1-3,6,9,11-14,17H,4-5,7-8,10H2,(H,31,33)(H,30,32,34);3-6,9-12,15H,2,7-8H2,1H3,(H,29,31)(H,28,30,32);6,9,11-12,14H,2-5,7-8,10H2,1H3,(H,23,24)(H,26,27).

What are the key properties of 5-(cyclopropylamino)-3-(4-ethoxybutyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]propan-1-one;2-cyclopropyl-1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]ethanone?

5-(cyclopropylamino)-3-(4-ethoxybutyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]propan-1-one;2-cyclopropyl-1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]ethanone has a molecular weight of 1309.39 g/mol, XLogP of 16.41, 22 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclopropylamino)-3-(4-ethoxybutyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]propan-1-one;2-cyclopropyl-1-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]ethanone is sourced from PubChem (CID 160881727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).