1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]propan-1-one;2-fluoro-5-nitrobenzoic acid;1-(2-fluoro-5-nitrophenyl)propan-1-one;1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]propan-2-one;1-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]propan-1-one

C79H88F6N14O13 — CID 162090284

About 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]propan-1-one;2-fluoro-5-nitrobenzoic acid;1-(2-fluoro-5-nitrophenyl)propan-1-one;1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]propan-2-one;1-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]propan-1-one

1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]propan-1-one;2-fluoro-5-nitrobenzoic acid;1-(2-fluoro-5-nitrophenyl)propan-1-one;1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]propan-2-one;1-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]propan-1-one (PubChem CID 162090284) has the molecular formula C79H88F6N14O13 and a molecular weight of 1555.65 g/mol. Its IUPAC name is 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]propan-1-one;2-fluoro-5-nitrobenzoic acid;1-(2-fluoro-5-nitrophenyl)propan-1-one;1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]propan-2-one;1-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]propan-1-one;2-fluoro-5-nitrobenzoic acid;1-(2-fluoro-5-nitrophenyl)propan-1-one;1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]propan-2-one;1-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]propan-1-one
• PubChem CID: 162090284
• Molecular Formula: C79H88F6N14O13
• Molecular Weight: 1555.65 g/mol
• Exact Mass: 1554.66
• IUPAC Name: 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]propan-1-one;2-fluoro-5-nitrobenzoic acid;1-(2-fluoro-5-nitrophenyl)propan-1-one;1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]propan-2-one;1-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]propan-1-one
• SMILES: CCC(=O)c1cc(N)ccc1N1CCN(C)CC1.CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1N1CCN(C)CC1.CCC(=O)c1cc([N+](=O)[O-])ccc1F.CCC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C)CC1.O=C(O)c1cc([N+](=O)[O-])ccc1F
• InChI: InChI=1S/C35H36F4N6O2.C14H19N3O3.C14H21N3O.C9H8FNO3.C7H4FNO4/c1-4-32(47)30-22-27(7-10-31(30)45-15-13-43(2)14-16-45)41-34-40-12-11-33(42-34)44(3)28-8-5-23(6-9-28)19-29(46)20-24-17-25(35(37,38)39)21-26(36)18-24;1-3-14(18)12-10-11(17(19)20)4-5-13(12)16-8-6-15(2)7-9-16;1-3-14(18)12-10-11(15)4-5-13(12)17-8-6-16(2)7-9-17;1-2-9(12)7-5-6(11(13)14)3-4-8(7)10;8-6-2-1-4(9(12)13)3-5(6)7(10)11/h5-12,17-18,21-22H,4,13-16,19-20H2,1-3H3,(H,40,41,42);4-5,10H,3,6-9H2,1-2H3;4-5,10H,3,6-9,15H2,1-2H3;3-5H,2H2,1H3;1-3H,(H,10,11)
• InChIKey: ZDMYCXZXYSRDCX-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 338.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1555.65
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]propan-1-one;2-fluoro-5-nitrobenzoic acid;1-(2-fluoro-5-nitrophenyl)propan-1-one;1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]propan-2-one;1-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]propan-1-one?

The IUPAC name of 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]propan-1-one;2-fluoro-5-nitrobenzoic acid;1-(2-fluoro-5-nitrophenyl)propan-1-one;1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]propan-2-one;1-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]propan-1-one (CID 162090284) is 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]propan-1-one;2-fluoro-5-nitrobenzoic acid;1-(2-fluoro-5-nitrophenyl)propan-1-one;1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]propan-2-one;1-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]propan-1-one.

What is the SMILES notation for 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]propan-1-one;2-fluoro-5-nitrobenzoic acid;1-(2-fluoro-5-nitrophenyl)propan-1-one;1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]propan-2-one;1-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]propan-1-one?

The canonical SMILES for 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]propan-1-one;2-fluoro-5-nitrobenzoic acid;1-(2-fluoro-5-nitrophenyl)propan-1-one;1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]propan-2-one;1-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]propan-1-one is CCC(=O)c1cc(N)ccc1N1CCN(C)CC1.CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1N1CCN(C)CC1.CCC(=O)c1cc([N+](=O)[O-])ccc1F.CCC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C)CC1.O=C(O)c1cc([N+](=O)[O-])ccc1F.

What is the InChIKey of 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]propan-1-one;2-fluoro-5-nitrobenzoic acid;1-(2-fluoro-5-nitrophenyl)propan-1-one;1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]propan-2-one;1-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]propan-1-one?

The InChIKey is ZDMYCXZXYSRDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F4N6O2.C14H19N3O3.C14H21N3O.C9H8FNO3.C7H4FNO4/c1-4-32(47)30-22-27(7-10-31(30)45-15-13-43(2)14-16-45)41-34-40-12-11-33(42-34)44(3)28-8-5-23(6-9-28)19-29(46)20-24-17-25(35(37,38)39)21-26(36)18-24;1-3-14(18)12-10-11(17(19)20)4-5-13(12)16-8-6-15(2)7-9-16;1-3-14(18)12-10-11(15)4-5-13(12)17-8-6-16(2)7-9-17;1-2-9(12)7-5-6(11(13)14)3-4-8(7)10;8-6-2-1-4(9(12)13)3-5(6)7(10)11/h5-12,17-18,21-22H,4,13-16,19-20H2,1-3H3,(H,40,41,42);4-5,10H,3,6-9H2,1-2H3;4-5,10H,3,6-9,15H2,1-2H3;3-5H,2H2,1H3;1-3H,(H,10,11).

What are the key properties of 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]propan-1-one;2-fluoro-5-nitrobenzoic acid;1-(2-fluoro-5-nitrophenyl)propan-1-one;1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]propan-2-one;1-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]propan-1-one?

1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]propan-1-one;2-fluoro-5-nitrobenzoic acid;1-(2-fluoro-5-nitrophenyl)propan-1-one;1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]propan-2-one;1-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]propan-1-one has a molecular weight of 1555.65 g/mol, XLogP of 14.16, 23 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]propan-1-one;2-fluoro-5-nitrobenzoic acid;1-(2-fluoro-5-nitrophenyl)propan-1-one;1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]propan-2-one;1-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]propan-1-one is sourced from PubChem (CID 162090284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).