3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]ethanone;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-1-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethanone;N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-4-[3-(trifluoromethyl)anilino]pyridine-2-carboxamide

C131H149Cl2F11N36O12 — CID 158782697

About 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]ethanone;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-1-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethanone;N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-4-[3-(trifluoromethyl)anilino]pyridine-2-carboxamide

3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]ethanone;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-1-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethanone;N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-4-[3-(trifluoromethyl)anilino]pyridine-2-carboxamide (PubChem CID 158782697) has the molecular formula C131H149Cl2F11N36O12 and a molecular weight of 2699.76 g/mol. Its IUPAC name is 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]ethanone;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-1-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethanone;N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-4-[3-(trifluoromethyl)anilino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]ethanone;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-1-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethanone;N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-4-[3-(trifluoromethyl)anilino]pyridine-2-carboxamide
• PubChem CID: 158782697
• Molecular Formula: C131H149Cl2F11N36O12
• Molecular Weight: 2699.76 g/mol
• Exact Mass: 2697.14
• IUPAC Name: 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]ethanone;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-1-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethanone;N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-4-[3-(trifluoromethyl)anilino]pyridine-2-carboxamide
• SMILES: CN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(C(=O)NCc4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1.CN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(C(=O)NCc4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ccc(C(=O)CNc4ncc(F)c(N5CCN(CCO)CC5)n4)nc3)cc2)CC1.O=C(CNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(C(F)(F)F)c2)cn1.O=C(NCc1ncc(F)c(N2CCOCC2)n1)c1cc(Nc2cccc(C(F)(F)F)c2)ccn1
• InChI: InChI=1S/C30H38ClFN8O3.C29H38FN9O2.C28H33ClFN7O3.2C22H20F4N6O2/c1-37-6-8-39(9-7-37)20-21-2-4-22(5-3-21)35-23-16-24(28(42)25(31)17-23)30(43)34-19-27-33-18-26(32)29(36-27)40-12-10-38(11-13-40)14-15-41;1-36-8-10-38(11-9-36)21-22-2-4-23(5-3-22)34-24-6-7-26(31-18-24)27(41)20-33-29-32-19-25(30)28(35-29)39-14-12-37(13-15-39)16-17-40;1-35-6-8-36(9-7-35)18-19-2-4-20(5-3-19)33-21-14-22(26(38)23(29)15-21)28(39)32-17-25-31-16-24(30)27(34-25)37-10-12-40-13-11-37;23-17-12-28-19(31-20(17)32-6-8-34-9-7-32)13-29-21(33)18-11-16(4-5-27-18)30-15-3-1-2-14(10-15)22(24,25)26;23-17-12-28-21(31-20(17)32-6-8-34-9-7-32)29-13-19(33)18-5-4-16(11-27-18)30-15-3-1-2-14(10-15)22(24,25)26/h2-5,16-18,35,41-42H,6-15,19-20H2,1H3,(H,34,43);2-7,18-19,34,40H,8-17,20-21H2,1H3,(H,32,33,35);2-5,14-16,33,38H,6-13,17-18H2,1H3,(H,32,39);1-5,10-12H,6-9,13H2,(H,27,30)(H,29,33);1-5,10-12,30H,6-9,13H2,(H,28,29,31)
• InChIKey: IRGYLZZCSRQBAC-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 523.95 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 45
• Rotatable Bonds: 42
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2699.76
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]ethanone;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-1-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethanone;N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-4-[3-(trifluoromethyl)anilino]pyridine-2-carboxamide?

The IUPAC name of 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]ethanone;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-1-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethanone;N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-4-[3-(trifluoromethyl)anilino]pyridine-2-carboxamide (CID 158782697) is 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]ethanone;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-1-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethanone;N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-4-[3-(trifluoromethyl)anilino]pyridine-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]ethanone;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-1-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethanone;N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-4-[3-(trifluoromethyl)anilino]pyridine-2-carboxamide?

The canonical SMILES for 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]ethanone;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-1-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethanone;N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-4-[3-(trifluoromethyl)anilino]pyridine-2-carboxamide is CN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(C(=O)NCc4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1.CN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(C(=O)NCc4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ccc(C(=O)CNc4ncc(F)c(N5CCN(CCO)CC5)n4)nc3)cc2)CC1.O=C(CNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(C(F)(F)F)c2)cn1.O=C(NCc1ncc(F)c(N2CCOCC2)n1)c1cc(Nc2cccc(C(F)(F)F)c2)ccn1.

What is the InChIKey of 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]ethanone;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-1-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethanone;N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-4-[3-(trifluoromethyl)anilino]pyridine-2-carboxamide?

The InChIKey is IRGYLZZCSRQBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClFN8O3.C29H38FN9O2.C28H33ClFN7O3.2C22H20F4N6O2/c1-37-6-8-39(9-7-37)20-21-2-4-22(5-3-21)35-23-16-24(28(42)25(31)17-23)30(43)34-19-27-33-18-26(32)29(36-27)40-12-10-38(11-13-40)14-15-41;1-36-8-10-38(11-9-36)21-22-2-4-23(5-3-22)34-24-6-7-26(31-18-24)27(41)20-33-29-32-19-25(30)28(35-29)39-14-12-37(13-15-39)16-17-40;1-35-6-8-36(9-7-35)18-19-2-4-20(5-3-19)33-21-14-22(26(38)23(29)15-21)28(39)32-17-25-31-16-24(30)27(34-25)37-10-12-40-13-11-37;23-17-12-28-19(31-20(17)32-6-8-34-9-7-32)13-29-21(33)18-11-16(4-5-27-18)30-15-3-1-2-14(10-15)22(24,25)26;23-17-12-28-21(31-20(17)32-6-8-34-9-7-32)29-13-19(33)18-5-4-16(11-27-18)30-15-3-1-2-14(10-15)22(24,25)26/h2-5,16-18,35,41-42H,6-15,19-20H2,1H3,(H,34,43);2-7,18-19,34,40H,8-17,20-21H2,1H3,(H,32,33,35);2-5,14-16,33,38H,6-13,17-18H2,1H3,(H,32,39);1-5,10-12H,6-9,13H2,(H,27,30)(H,29,33);1-5,10-12,30H,6-9,13H2,(H,28,29,31).

What are the key properties of 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]ethanone;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-1-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethanone;N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-4-[3-(trifluoromethyl)anilino]pyridine-2-carboxamide?

3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]ethanone;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-1-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethanone;N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-4-[3-(trifluoromethyl)anilino]pyridine-2-carboxamide has a molecular weight of 2699.76 g/mol, XLogP of 15.10, 42 rotatable bonds, 14 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzamide;2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]ethanone;2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-1-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethanone;N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-4-[3-(trifluoromethyl)anilino]pyridine-2-carboxamide is sourced from PubChem (CID 158782697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).