3-butyl-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid

C111H89Cl2F5N22O10 — CID 158416835

About 3-butyl-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid

3-butyl-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 158416835) has the molecular formula C111H89Cl2F5N22O10 and a molecular weight of 2056.97 g/mol. Its IUPAC name is 3-butyl-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-butyl-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid
• PubChem CID: 158416835
• Molecular Formula: C111H89Cl2F5N22O10
• Molecular Weight: 2056.97 g/mol
• Exact Mass: 2054.64
• IUPAC Name: 3-butyl-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid
• SMILES: C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnc(CCCC)nc23)c1.CCNc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(C)=O)ccc12.CCOc1ncc2c(n1)c(Nc1cccc(C(C)(F)F)c1)nc1cc(C(=O)O)ccc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1nc(CC3CC3)ncc12
• InChI: InChI=1S/C24H20N4O2.C22H17ClN4O2.C22H16F3N5O2.C22H18F2N4O3.C21H18ClN5O/c1-3-5-9-21-25-14-19-18-11-10-16(24(29)30)13-20(18)27-23(22(19)28-21)26-17-8-6-7-15(4-2)12-17;23-14-2-1-3-15(10-14)25-21-20-17(11-24-19(27-20)8-12-4-5-12)16-7-6-13(22(28)29)9-18(16)26-21;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;1-3-31-21-25-11-16-15-8-7-12(20(29)30)9-17(15)27-19(18(16)28-21)26-14-6-4-5-13(10-14)22(2,23)24;1-3-23-21-24-11-17-16-8-7-13(12(2)28)9-18(16)26-20(19(17)27-21)25-15-6-4-5-14(22)10-15/h2,6-8,10-14H,3,5,9H2,1H3,(H,26,27)(H,29,30);1-3,6-7,9-12H,4-5,8H2,(H,25,26)(H,28,29);1-4,7-10,13H,5-6H2,(H,27,29)(H,31,32)(H,26,28,30);4-11H,3H2,1-2H3,(H,26,27)(H,29,30);4-11H,3H2,1-2H3,(H,25,26)(H,23,24,27)
• InChIKey: GZZRFWJVWQHPDW-UHFFFAOYSA-N
• XLogP: 25.72
• TPSA: 453.06 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2056.97
LogP ≤ 5	25.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid?

The IUPAC name of 3-butyl-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid (CID 158416835) is 3-butyl-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid.

What is the SMILES notation for 3-butyl-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid?

The canonical SMILES for 3-butyl-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid is C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnc(CCCC)nc23)c1.CCNc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(C)=O)ccc12.CCOc1ncc2c(n1)c(Nc1cccc(C(C)(F)F)c1)nc1cc(C(=O)O)ccc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1nc(CC3CC3)ncc12.

What is the InChIKey of 3-butyl-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid?

The InChIKey is GZZRFWJVWQHPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2.C22H17ClN4O2.C22H16F3N5O2.C22H18F2N4O3.C21H18ClN5O/c1-3-5-9-21-25-14-19-18-11-10-16(24(29)30)13-20(18)27-23(22(19)28-21)26-17-8-6-7-15(4-2)12-17;23-14-2-1-3-15(10-14)25-21-20-17(11-24-19(27-20)8-12-4-5-12)16-7-6-13(22(28)29)9-18(16)26-21;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;1-3-31-21-25-11-16-15-8-7-12(20(29)30)9-17(15)27-19(18(16)28-21)26-14-6-4-5-13(10-14)22(2,23)24;1-3-23-21-24-11-17-16-8-7-13(12(2)28)9-18(16)26-20(19(17)27-21)25-15-6-4-5-14(22)10-15/h2,6-8,10-14H,3,5,9H2,1H3,(H,26,27)(H,29,30);1-3,6-7,9-12H,4-5,8H2,(H,25,26)(H,28,29);1-4,7-10,13H,5-6H2,(H,27,29)(H,31,32)(H,26,28,30);4-11H,3H2,1-2H3,(H,26,27)(H,29,30);4-11H,3H2,1-2H3,(H,25,26)(H,23,24,27).

What are the key properties of 3-butyl-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid?

3-butyl-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 2056.97 g/mol, XLogP of 25.72, 27 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 158416835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).