N-(3-chloro-4-fluorophenyl)-7-methyl-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]ethanone;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate

C125H130Cl3F5N20O14S — CID 159108800

About N-(3-chloro-4-fluorophenyl)-7-methyl-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]ethanone;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate

N-(3-chloro-4-fluorophenyl)-7-methyl-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]ethanone;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate (PubChem CID 159108800) has the molecular formula C125H130Cl3F5N20O14S and a molecular weight of 2369.96 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methyl-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]ethanone;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-7-methyl-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]ethanone;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate
• PubChem CID: 159108800
• Molecular Formula: C125H130Cl3F5N20O14S
• Molecular Weight: 2369.96 g/mol
• Exact Mass: 2366.88
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-7-methyl-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]ethanone;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate
• SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Cc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1.COc1cc2c(Oc3ccc4c(c3F)C=C(C)C4)ncnc2cc1OCCCN1CCCC1.Cc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1.Cc1nc(Cc2ncc(C(=O)Cc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
• InChI: InChI=1S/C32H34N4O4.C26H28FN3O3.C24H28ClN5O2S.C22H24ClFN4O2.C21H16ClF3N4O3/c1-34-15-17-36(18-16-34)21-29(37)35(2)25-12-9-22(10-13-25)19-27(23-7-5-4-6-8-23)30-26-14-11-24(32(39)40-3)20-28(26)33-31(30)38;1-17-12-18-6-7-22(25(27)19(18)13-17)33-26-20-14-23(31-2)24(15-21(20)28-16-29-26)32-11-5-10-30-8-3-4-9-30;1-16-4-3-5-20(25)19(16)14-21(32)22-15-26-24(33-22)13-18-12-23(28-17(2)27-18)30-8-6-29(7-9-30)10-11-31;1-15-11-20-17(13-21(15)30-8-2-5-28-6-9-29-10-7-28)22(26-14-25-20)27-16-3-4-19(24)18(23)12-16;1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h4-14,20H,15-19,21H2,1-3H3,(H,33,38);6-7,13-16H,3-5,8-12H2,1-2H3;3-5,12,15,31H,6-11,13-14H2,1-2H3;3-4,11-14H,2,5-10H2,1H3,(H,25,26,27);2-11H,1H3,(H,26,30)(H2,28,29,31)/b30-27+
• InChIKey: KEFKBAPFZBUAHM-GJVWADMESA-N
• XLogP: 22.64
• TPSA: 373.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 35
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2369.96
LogP ≤ 5	22.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methyl-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]ethanone;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methyl-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]ethanone;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate (CID 159108800) is N-(3-chloro-4-fluorophenyl)-7-methyl-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]ethanone;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methyl-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]ethanone;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methyl-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]ethanone;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Cc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1.COc1cc2c(Oc3ccc4c(c3F)C=C(C)C4)ncnc2cc1OCCCN1CCCC1.Cc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1.Cc1nc(Cc2ncc(C(=O)Cc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methyl-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]ethanone;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate?

The InChIKey is KEFKBAPFZBUAHM-GJVWADMESA-N. The full InChI is InChI=1S/C32H34N4O4.C26H28FN3O3.C24H28ClN5O2S.C22H24ClFN4O2.C21H16ClF3N4O3/c1-34-15-17-36(18-16-34)21-29(37)35(2)25-12-9-22(10-13-25)19-27(23-7-5-4-6-8-23)30-26-14-11-24(32(39)40-3)20-28(26)33-31(30)38;1-17-12-18-6-7-22(25(27)19(18)13-17)33-26-20-14-23(31-2)24(15-21(20)28-16-29-26)32-11-5-10-30-8-3-4-9-30;1-16-4-3-5-20(25)19(16)14-21(32)22-15-26-24(33-22)13-18-12-23(28-17(2)27-18)30-8-6-29(7-9-30)10-11-31;1-15-11-20-17(13-21(15)30-8-2-5-28-6-9-29-10-7-28)22(26-14-25-20)27-16-3-4-19(24)18(23)12-16;1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h4-14,20H,15-19,21H2,1-3H3,(H,33,38);6-7,13-16H,3-5,8-12H2,1-2H3;3-5,12,15,31H,6-11,13-14H2,1-2H3;3-4,11-14H,2,5-10H2,1H3,(H,25,26,27);2-11H,1H3,(H,26,30)(H2,28,29,31)/b30-27+;;;;.

What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methyl-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]ethanone;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate?

N-(3-chloro-4-fluorophenyl)-7-methyl-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]ethanone;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate has a molecular weight of 2369.96 g/mol, XLogP of 22.64, 35 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-7-methyl-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]ethanone;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate is sourced from PubChem (CID 159108800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).